Product Name

  • Name

    5-Phenyltetrazole

  • EINECS 241-950-8
  • CAS No. 18039-42-4
  • Article Data240
  • CAS DataBase
  • Density 1.296 g/cm3
  • Solubility
  • Melting Point 216 °C (dec.)(lit.)
  • Formula C7H6N4
  • Boiling Point 330.5 °C at 760 mmHg
  • Molecular Weight 146.151
  • Flash Point 161.3 °C
  • Transport Information
  • Appearance white to almost white crystalline powder
  • Safety 36-37/39-26-16
  • Risk Codes 22-44-11-36/37/38
  • Molecular Structure Molecular Structure of 18039-42-4 (5-Phenyltetrazole)
  • Hazard Symbols HarmfulXn;IrritantXi;FlammableF
  • Synonyms 2H-Tetrazole, 5-phenyl-;5-Phenyl tetrazole;5-Phenyl-1H-tetrazole;5-Phenyl-2H-tetrazole;Expandex 5PT;Expandex OX 5PT;
  • PSA 54.46000
  • LogP 0.86670

Synthetic route

benzonitrile
100-47-0

benzonitrile

5-Phenyl-1H-tetrazole
18039-42-4

5-Phenyl-1H-tetrazole

Conditions
ConditionsYield
With sodium azide In dimethyl sulfoxide at 140℃; for 1h; Solvent; Time; Temperature;100%
With sodium azide In dimethyl sulfoxide at 120℃; for 0.166667h; Catalytic behavior; Solvent; Reagent/catalyst; Temperature; Green chemistry;100%
With sodium azide In N,N-dimethyl-formamide at 120℃; for 8h; Catalytic behavior; Reagent/catalyst; Solvent; Green chemistry;100%
2-(α,α-dimethylbenzyl)-5-phenyltetrazole
165670-57-5

2-(α,α-dimethylbenzyl)-5-phenyltetrazole

5-Phenyl-1H-tetrazole
18039-42-4

5-Phenyl-1H-tetrazole

Conditions
ConditionsYield
With potassium formate; palladium on activated charcoal In ethanol for 4h; Hydrogenolysis; Heating;100%
Benzaldoxime
932-90-1

Benzaldoxime

5-Phenyl-1H-tetrazole
18039-42-4

5-Phenyl-1H-tetrazole

Conditions
ConditionsYield
With diphenyl phosphoryl azide; 1,8-diazabicyclo[5.4.0]undec-7-ene In 5,5-dimethyl-1,3-cyclohexadiene at 138 - 144℃; for 4h; Solvent; Reagent/catalyst; Temperature; Green chemistry;99%
With sodium azide; hydroxylamine hydrochloride In water at 70℃; for 1.41667h; Green chemistry;98%
With diphenyl phosphoryl azide; 1,8-diazabicyclo[5.4.0]undec-7-ene In toluene at 110℃; for 16h; Catalytic behavior; Reagent/catalyst; Solvent; Temperature;93%
iodobenzene
591-50-4

iodobenzene

potassium tetracyanonickelate(II)

potassium tetracyanonickelate(II)

5-Phenyl-1H-tetrazole
18039-42-4

5-Phenyl-1H-tetrazole

Conditions
ConditionsYield
With sodium azide; sodium phosphate In N,N-dimethyl-formamide at 110℃; for 5.7h;99%
benzaldehyde
100-52-7

benzaldehyde

5-Phenyl-1H-tetrazole
18039-42-4

5-Phenyl-1H-tetrazole

Conditions
ConditionsYield
With sodium azide; hydroxylamine hydrochloride In water at 20℃; for 0.116667h; Solvent; Temperature; Reagent/catalyst; Green chemistry;98%
With sodium azide; hydroxylamine hydrochloride In water at 70℃; for 1.41667h; Reagent/catalyst;98%
With sodium azide; hydroxylamine hydrochloride In water at 60℃; for 0.25h; Catalytic behavior; Solvent; Temperature; Reagent/catalyst; Green chemistry;97%
(Z)-benzaldehyde oxime
622-32-2

(Z)-benzaldehyde oxime

5-Phenyl-1H-tetrazole
18039-42-4

5-Phenyl-1H-tetrazole

Conditions
ConditionsYield
With sodium azide; copper diacetate In N,N-dimethyl-formamide at 120℃; for 12h;98%
benzyl alcohol
100-51-6

benzyl alcohol

5-Phenyl-1H-tetrazole
18039-42-4

5-Phenyl-1H-tetrazole

Conditions
ConditionsYield
With sodium azide; hydroxylamine hydrochloride In water at 20℃; for 2h; Reagent/catalyst;98%
Multi-step reaction with 2 steps
1: copper(II) nitrate trihydrate; 2,2,6,6-Tetramethyl-1-piperidinyloxy free radical; oxygen; ammonia / dimethyl sulfoxide; water / 8 h / 80 °C / 760.05 Torr / Sealed tube
2: sodium azide; copper(II) nitrate trihydrate / N,N-dimethyl-formamide / 16 h / 120 °C
View Scheme
Multi-step reaction with 2 steps
1: hydroxylamine hydrochloride; 1,3,5-trichloro-2,4,6-triazine / N,N-dimethyl-formamide / 1 h / 20 °C / 760.05 Torr
2: sodium azide / 5 h / 60 °C
View Scheme
Multi-step reaction with 2 steps
1: 2.44 wtpercent Co(III) TEMPO-porphyrin copolymer complex immobilized on silica shell-functionalized magnetic nano-Fe3O4 nanocatalyst / water / 0.5 h / 20 °C
2: sodium azide; hydroxylamine hydrochloride / water / 1.42 h / 70 °C
View Scheme
N-(triphenylmethyl)phenyltetrazole
154750-11-5

N-(triphenylmethyl)phenyltetrazole

5-Phenyl-1H-tetrazole
18039-42-4

5-Phenyl-1H-tetrazole

Conditions
ConditionsYield
With naphthalene; lithium In tetrahydrofuran at -78℃; for 3h; Inert atmosphere;97%
Stage #1: N-(triphenylmethyl)phenyltetrazole With methanol; indium In tetrahydrofuran at 78℃; for 26h;
Stage #2: With hydrogenchloride In water at 20℃;
93%
With methanol; zinc In tetrahydrofuran for 3h; Reflux;92%
iodobenzene
591-50-4

iodobenzene

potassium ferrocyanide

potassium ferrocyanide

5-Phenyl-1H-tetrazole
18039-42-4

5-Phenyl-1H-tetrazole

Conditions
ConditionsYield
With sodium azide; potassium carbonate In N,N-dimethyl-formamide at 120℃; for 6.4h; Catalytic behavior; Reagent/catalyst; Solvent; Temperature;97%
toluene
108-88-3

toluene

5-Phenyl-1H-tetrazole
18039-42-4

5-Phenyl-1H-tetrazole

Conditions
ConditionsYield
With sodium azide; hydroxylamine hydrochloride In water at 20℃; for 3.33333h; Reagent/catalyst;97%
Multi-step reaction with 2 steps
1: water / 3 h / 20 °C
2: sodium azide; hydroxylamine hydrochloride / water / 1.42 h / 70 °C
View Scheme
potassium cyanide

potassium cyanide

phenylboronic acid
98-80-6

phenylboronic acid

5-Phenyl-1H-tetrazole
18039-42-4

5-Phenyl-1H-tetrazole

Conditions
ConditionsYield
With sodium azide; potassium carbonate In ethanol; water for 2h; Catalytic behavior; Reagent/catalyst; Solvent; Reflux; Inert atmosphere; Green chemistry;97%
2-acetylaminomethyl-5-phenyltetrazole
659741-18-1

2-acetylaminomethyl-5-phenyltetrazole

5-Phenyl-1H-tetrazole
18039-42-4

5-Phenyl-1H-tetrazole

Conditions
ConditionsYield
With hydrogenchloride at 60 - 70℃; for 1h; Product distribution; Further Variations:; Reagents;95%
2-allyl-5-phenyl-2H-tetrazole
65103-37-9

2-allyl-5-phenyl-2H-tetrazole

5-Phenyl-1H-tetrazole
18039-42-4

5-Phenyl-1H-tetrazole

Conditions
ConditionsYield
With t-ByMgCl; 1,2-bis(diphenylphosphino)ethane nickel(II) chloride In tetrahydrofuran; toluene at 20℃; for 0.0833333h;95%
1-benzyl-5-phenyl-1H-tetrazole
28386-90-5

1-benzyl-5-phenyl-1H-tetrazole

5-Phenyl-1H-tetrazole
18039-42-4

5-Phenyl-1H-tetrazole

Conditions
ConditionsYield
With indium In tetrahydrofuran; methanol for 20h; Reagent/catalyst; Time; Reflux;95%
With 5% palladium on barium sulphate; ammonium formate In water; isopropyl alcohol at 50 - 65℃; for 22h;86%
With Pd/C; hydrogen at 140℃; under 3000.3 Torr; for 6h;

5-Phenyl-1H-tetrazole
18039-42-4

5-Phenyl-1H-tetrazole

Conditions
ConditionsYield
With triazidochlorosilane In acetonitrile for 2h; Heating;92%
With picoline; diphenyl phosphoryl azide for 16h; Reagent/catalyst; Reflux; Inert atmosphere;88%
5-Phenyl-1H-tetrazole
18039-42-4

5-Phenyl-1H-tetrazole

Conditions
ConditionsYield
With sodium azide; copper(II) ferrite In N,N-dimethyl-formamide at 120℃; for 12h; Sealed tube;92%
dimethyl sulfoxide
67-68-5

dimethyl sulfoxide

phenylboronic acid
98-80-6

phenylboronic acid

5-Phenyl-1H-tetrazole
18039-42-4

5-Phenyl-1H-tetrazole

Conditions
ConditionsYield
Stage #1: dimethyl sulfoxide; phenylboronic acid With C37H35N2O2PPd; ammonium bicarbonate; potassium hydroxide In water for 2h;
Stage #2: With sodium azide In water at 90℃; Catalytic behavior; Reagent/catalyst; Solvent;
92%
benzenecarbothioamide
2227-79-4

benzenecarbothioamide

5-Phenyl-1H-tetrazole
18039-42-4

5-Phenyl-1H-tetrazole

Conditions
ConditionsYield
With sodium azide; tetrachlorosilane In acetonitrile at 20 - 82℃; for 1.66667h;88%
phenylacetylene
536-74-3

phenylacetylene

5-Phenyl-1H-tetrazole
18039-42-4

5-Phenyl-1H-tetrazole

Conditions
ConditionsYield
With sodium azide; tetrabutylammomium bromide at 105℃; for 24h; Solvent; Temperature; Sealed tube; Green chemistry;87%
bromobenzene
108-86-1

bromobenzene

potassium tetracyanonickelate(II)

potassium tetracyanonickelate(II)

5-Phenyl-1H-tetrazole
18039-42-4

5-Phenyl-1H-tetrazole

Conditions
ConditionsYield
With sodium azide; sodium phosphate In N,N-dimethyl-formamide at 110℃; for 9h;86%
2-benzyloxymethyl-5-phenyl-2H-tetrazole

2-benzyloxymethyl-5-phenyl-2H-tetrazole

5-Phenyl-1H-tetrazole
18039-42-4

5-Phenyl-1H-tetrazole

Conditions
ConditionsYield
With hydrogenchloride In methanol at 65℃; for 3h; dealkylation;83%
5-hydrazinyl-1H-tetrazole
40925-73-3

5-hydrazinyl-1H-tetrazole

triethoxyphenylsilane
780-69-8

triethoxyphenylsilane

5-Phenyl-1H-tetrazole
18039-42-4

5-Phenyl-1H-tetrazole

Conditions
ConditionsYield
With bis(benzonitrile)palladium(II) dichloride; camphor-10-sulfonic acid; tetrabutyl ammonium fluoride In tetrahydrofuran at 50℃; for 3h; Hiyama Coupling;82%
bromobenzene
108-86-1

bromobenzene

potassium ferrocyanide

potassium ferrocyanide

5-Phenyl-1H-tetrazole
18039-42-4

5-Phenyl-1H-tetrazole

Conditions
ConditionsYield
With sodium azide; potassium carbonate In N,N-dimethyl-formamide at 120℃; for 9.6h;79%
With 1,4-diaza-bicyclo[2.2.2]octane; sodium azide; palladium diacetate; sodium carbonate; zinc dibromide In N,N-dimethyl-formamide at 140℃; for 24h; Inert atmosphere;69%
1-benzyl-5-bromo-1H-tetrazole
79344-08-4

1-benzyl-5-bromo-1H-tetrazole

phenylboronic acid
98-80-6

phenylboronic acid

5-Phenyl-1H-tetrazole
18039-42-4

5-Phenyl-1H-tetrazole

Conditions
ConditionsYield
Stage #1: 1-benzyl-5-bromo-1H-tetrazole; phenylboronic acid With palladium on carbon; (2-dicyclohexylphosphino-2’,4’,6’-triisopropyl-1,1'-biphenyl)[2-(2-amino-1,1’-biphenyl)]palladium(II)methanesulfonate; caesium carbonate In water; toluene at 100℃; for 4h; Inert atmosphere;
Stage #2: With hydrogen In ethanol; water; toluene at 40℃; under 1500.15 Torr; for 18h; Pressure; Solvent; Temperature; Reagent/catalyst;
65%
2,2-dimethyl-1-(5-phenyl-1H-tetrazol-1-yl)propan-1-one

2,2-dimethyl-1-(5-phenyl-1H-tetrazol-1-yl)propan-1-one

5-Phenyl-1H-tetrazole
18039-42-4

5-Phenyl-1H-tetrazole

Conditions
ConditionsYield
With naphthalene; lithium In tetrahydrofuran at 0℃; for 3h; Inert atmosphere;63%
CHN4O2S(1-)*Na(1+)

CHN4O2S(1-)*Na(1+)

phenylboronic acid
98-80-6

phenylboronic acid

5-Phenyl-1H-tetrazole
18039-42-4

5-Phenyl-1H-tetrazole

Conditions
ConditionsYield
With copper diacetate; palladium dichloride In dimethyl sulfoxide; acetonitrile at 90℃; for 2h;62%
5-(2-bromophenyl)-1H-tetrazole
73096-42-1

5-(2-bromophenyl)-1H-tetrazole

3-Aminophenylboronic acid
30418-59-8

3-Aminophenylboronic acid

A

2'-(1H-tetrazol-5-yl)biphenyl-3-ylamine

2'-(1H-tetrazol-5-yl)biphenyl-3-ylamine

B

5-Phenyl-1H-tetrazole
18039-42-4

5-Phenyl-1H-tetrazole

Conditions
ConditionsYield
With sodium carbonate; (1,1'-bis(diphenylphosphino)ferrocene)palladium(II) dichloride In 1,2-dimethoxyethane; water at 115℃; for 0.5h; Suzuki-Miyaura reaction; microwave irradiation;A 60%
B n/a
5-(2-bromophenyl)-1H-tetrazole
73096-42-1

5-(2-bromophenyl)-1H-tetrazole

3-methoxyphenylboronic acid
10365-98-7

3-methoxyphenylboronic acid

A

5-(3'-methoxy-biphenyl-2-yl)-1H-tetrazole

5-(3'-methoxy-biphenyl-2-yl)-1H-tetrazole

B

5-Phenyl-1H-tetrazole
18039-42-4

5-Phenyl-1H-tetrazole

Conditions
ConditionsYield
With sodium carbonate; (1,1'-bis(diphenylphosphino)ferrocene)palladium(II) dichloride In 1,2-dimethoxyethane; water at 115℃; under 6000.48 - 9000.72 Torr; for 0.5h; Suzuki-Miyaura reaction; microwave irradiation;A 58%
B n/a
5-(2-bromophenyl)-1H-tetrazole
73096-42-1

5-(2-bromophenyl)-1H-tetrazole

3-fluorophenylboronic acid
768-35-4

3-fluorophenylboronic acid

A

5-(3'-fluoro-biphenyl-2-yl)-1H-tetrazole

5-(3'-fluoro-biphenyl-2-yl)-1H-tetrazole

B

5-Phenyl-1H-tetrazole
18039-42-4

5-Phenyl-1H-tetrazole

Conditions
ConditionsYield
With sodium carbonate; (1,1'-bis(diphenylphosphino)ferrocene)palladium(II) dichloride In 1,2-dimethoxyethane; water at 115℃; for 0.5h; Suzuki-Miyaura reaction; microwave irradiation;A 58%
B n/a
5-Phenyl-1H-tetrazole
18039-42-4

5-Phenyl-1H-tetrazole

tert-butyl alcohol
75-65-0

tert-butyl alcohol

2-(tert-butyl)-5-phenyl-2H-tetrazole
59772-96-2

2-(tert-butyl)-5-phenyl-2H-tetrazole

Conditions
ConditionsYield
With sulfuric acid for 0.5h;100%
With sulfuric acid In chloroform Heating;98%
With boron trifluoride diethyl etherate In 1,2-dichloro-ethane at 20 - 25℃; for 48h; regioselective reaction;74%
5-Phenyl-1H-tetrazole
18039-42-4

5-Phenyl-1H-tetrazole

cyclohexene
110-83-8

cyclohexene

2-cyclohexyl-5-phenyl-2H-tetrazole
140406-56-0

2-cyclohexyl-5-phenyl-2H-tetrazole

Conditions
ConditionsYield
With sulfuric acid100%
5-Phenyl-1H-tetrazole
18039-42-4

5-Phenyl-1H-tetrazole

p-methylbenzoic anhydride
13222-85-0

p-methylbenzoic anhydride

2-(4-methylphenyl)-5-phenyl-1,3,4-oxadiazole
1874-47-1

2-(4-methylphenyl)-5-phenyl-1,3,4-oxadiazole

Conditions
ConditionsYield
99%
5-Phenyl-1H-tetrazole
18039-42-4

5-Phenyl-1H-tetrazole

p-N,N-dimethylaminobenzoic anhydride
7474-31-9

p-N,N-dimethylaminobenzoic anhydride

2-(N,N-dimethyl-4-aminophenyl)-5-phenyl-1,3,4-oxadiazole
1874-35-7

2-(N,N-dimethyl-4-aminophenyl)-5-phenyl-1,3,4-oxadiazole

Conditions
ConditionsYield
In xylene99%
5-Phenyl-1H-tetrazole
18039-42-4

5-Phenyl-1H-tetrazole

2-methylbenzoic anhydride
607-86-3

2-methylbenzoic anhydride

2-(2-methylphenyl)-5-phenyl-1,3,4-oxadiazole
59663-63-7

2-(2-methylphenyl)-5-phenyl-1,3,4-oxadiazole

Conditions
ConditionsYield
99%
morpholine
110-91-8

morpholine

formaldehyd
50-00-0

formaldehyd

5-Phenyl-1H-tetrazole
18039-42-4

5-Phenyl-1H-tetrazole

4-(5-phenyltetrazol-1-ylmethyl)-morpholine

4-(5-phenyltetrazol-1-ylmethyl)-morpholine

Conditions
ConditionsYield
In methanol at 5 - 20℃;99%
5-Phenyl-1H-tetrazole
18039-42-4

5-Phenyl-1H-tetrazole

N,N-dimethyl-formamide
68-12-2, 33513-42-7

N,N-dimethyl-formamide

2-(1H-tetrazol-5-yl)benzaldehyde
205452-86-4

2-(1H-tetrazol-5-yl)benzaldehyde

Conditions
ConditionsYield
Stage #1: 5-Phenyl-1H-tetrazole With sec.-butyllithium In tetrahydrofuran at -78℃; for 0.5h; Inert atmosphere;
Stage #2: N,N-dimethyl-formamide In tetrahydrofuran at -78 - 20℃;
99%
5-Phenyl-1H-tetrazole
18039-42-4

5-Phenyl-1H-tetrazole

C11H11NO2
247043-59-0

C11H11NO2

C18H17N5O2
1136090-60-2

C18H17N5O2

Conditions
ConditionsYield
With macrocyclic cyclooctene-supported AlCl-salen catalyst In toluene at 55℃; for 26h;98%
5-Phenyl-1H-tetrazole
18039-42-4

5-Phenyl-1H-tetrazole

2-Methylpropionic anhydride
97-72-3

2-Methylpropionic anhydride

isobutyraldehyde
78-84-2

isobutyraldehyde

(S)-2-methyl-1-(5-phenyl-2H-tetrazol-2-yl)propyl isobutyrate

(S)-2-methyl-1-(5-phenyl-2H-tetrazol-2-yl)propyl isobutyrate

Conditions
ConditionsYield
With {(2S)-2-{bis[3,5-bis(trifluoromethyl)phenyl]hydroxymethyl}-1-pyrrolidinyl}[4-(1-pyrrolidinyl)-3-pyridinyl]methanone; triethylamine In diethyl ether at 23℃; enantioselective reaction;98%
5-Phenyl-1H-tetrazole
18039-42-4

5-Phenyl-1H-tetrazole

acetaldehyde
75-07-0

acetaldehyde

diethyl dicarbonate
1609-47-8

diethyl dicarbonate

ethyl (1-(5-phenyl-2H-tetrazol-2-yl)ethyl) carbonate

ethyl (1-(5-phenyl-2H-tetrazol-2-yl)ethyl) carbonate

Conditions
ConditionsYield
With dmap; triethylamine In tetrahydrofuran at 23℃; regioselective reaction;98%
5-Phenyl-1H-tetrazole
18039-42-4

5-Phenyl-1H-tetrazole

chloroformic acid ethyl ester
541-41-3

chloroformic acid ethyl ester

acetaldehyde
75-07-0

acetaldehyde

ethyl (1-(5-phenyl-2H-tetrazol-2-yl)ethyl) carbonate

ethyl (1-(5-phenyl-2H-tetrazol-2-yl)ethyl) carbonate

Conditions
ConditionsYield
With dmap; triethylamine In tetrahydrofuran at 23℃; regioselective reaction;98%
5-Phenyl-1H-tetrazole
18039-42-4

5-Phenyl-1H-tetrazole

C10H12N2O

C10H12N2O

C17H18N6O

C17H18N6O

Conditions
ConditionsYield
With C28H28N2O2; dibutylmagnesium In n-heptane; toluene at 20℃; for 2h; Inert atmosphere; Molecular sieve;98%
5-Phenyl-1H-tetrazole
18039-42-4

5-Phenyl-1H-tetrazole

trityl chloride
76-83-5

trityl chloride

N-(triphenylmethyl)phenyltetrazole
154750-11-5

N-(triphenylmethyl)phenyltetrazole

Conditions
ConditionsYield
With tetrabutylammomium bromide; sodium carbonate In chloroform; water at 0 - 5℃; for 3 - 4h; Product distribution / selectivity;97.66%
With tetra(n-butyl)ammonium hydrogensulfate; sodium carbonate In dichloromethane; water at 0 - 5℃; for 3 - 4h; Product distribution / selectivity;97.5%
With tetraheptylammonium bromide; sodium carbonate In dichloromethane; water at 0 - 5℃; for 3 - 4h; Product distribution / selectivity;95.9%
5-Phenyl-1H-tetrazole
18039-42-4

5-Phenyl-1H-tetrazole

p-nitrobenzoic anhydride
902-47-6

p-nitrobenzoic anhydride

2-(4-nitrophenyl)-5-phenyl-1,3,4-oxadiazole
1090-82-0

2-(4-nitrophenyl)-5-phenyl-1,3,4-oxadiazole

Conditions
ConditionsYield
In xylene97%
5-Phenyl-1H-tetrazole
18039-42-4

5-Phenyl-1H-tetrazole

2-fluorobenzoic anhydride
64508-63-0

2-fluorobenzoic anhydride

2-(2-fluorophenyl)-5-phenyl-1,3,4-oxadiazole

2-(2-fluorophenyl)-5-phenyl-1,3,4-oxadiazole

Conditions
ConditionsYield
97%
5-Phenyl-1H-tetrazole
18039-42-4

5-Phenyl-1H-tetrazole

phenyl isocyanate
103-71-9

phenyl isocyanate

2-phenylamino-5-phenyl-1,3,4-oxadiazole
1148-89-6

2-phenylamino-5-phenyl-1,3,4-oxadiazole

Conditions
ConditionsYield
In nitrobenzene at 150℃; for 2h;97%
5-Phenyl-1H-tetrazole
18039-42-4

5-Phenyl-1H-tetrazole

C12H16N2O

C12H16N2O

C19H22N6O

C19H22N6O

Conditions
ConditionsYield
With C28H28N2O2; dibutylmagnesium In n-heptane; toluene at 20℃; for 2h; Inert atmosphere; Molecular sieve;97%
5-Phenyl-1H-tetrazole
18039-42-4

5-Phenyl-1H-tetrazole

tert-butyl alcohol
75-65-0

tert-butyl alcohol

1-H-3-tret-butyl-5-phenyltetrazolium perchlorate

1-H-3-tret-butyl-5-phenyltetrazolium perchlorate

Conditions
ConditionsYield
With perchloric acid In acetic acid at 20℃; for 48h; Addition;96%

5-Phenyltetrazole Specification

The CAS registry number of 5-Phenyltetrazole is 18039-42-4. The IUPAC name is 5-phenyl-2H-tetrazole. Its EINECS registry number is 241-950-8. In addition, the molecular formula is C7H6N4 and the molecular weight is 146.15. It is a kind of white to almost white crystalline powder and belongs to the classes of Miscellaneous; Building Blocks; Heterocyclic Building Blocks; Tetrazoles. What's more, it should be stored in a airtight, cool and dry place.

Physical properties about this chemical are: (1)ACD/LogP: 1.65; (2)ACD/LogD (pH 5.5): 0.65; (3)ACD/LogD (pH 7.4): -0.3; (4)ACD/BCF (pH 5.5): 1.06; (5)ACD/BCF (pH 7.4): 1; (6)ACD/KOC (pH 5.5): 18.94; (7)ACD/KOC (pH 7.4): 2.12; (8)#H bond acceptors: 4; (9)#H bond donors: 1; (10)#Freely Rotating Bonds: 1; (11)Polar Surface Area: 43.6 Å2; (12)Index of Refraction: 1.619; (13)Molar Refractivity: 39.55 cm3; (14)Molar Volume: 112.7 cm3; (15)Polarizability: 15.67 ×10-24cm3; (16)Surface Tension: 67.1 dyne/cm; (17)Density: 1.296 g/cm3; (18)Flash Point: 161.3 °C; (19)Enthalpy of Vaporization: 57.31 kJ/mol; (20)Boiling Point: 330.5 °C at 760 mmHg; (21)Vapour Pressure: 0.000165 mmHg at 25°C.

Preparation of 5-Phenyltetrazole: firstly, let kenzonitrile reacting with the hydrazine or hydrazine salt, then react with nitrous acid to get the product. In addition, it also can be prepared by benzonitrile. This reaction will need reagents NaN3 and NH4Cl and solvent dimethylformamide. The reaction time is 17 hours by heating. The yield is about 89%.

5-Phenyltetrazole can be prepared by benzonitrile

Uses of 5-Phenyltetrazole: this chemical can be used as intermediates of ace transformation enzyme inhibitors. And it can react with chloroacetic acid to get 2-chloromethyl-5-phenyl-[1,3,4]oxadiazole. This reaction will need reagent dicyclohexylcarbodiimide and solvent toluene. The reaction time is 15 minutes at reaction temperature of 120 °C. The yield is about 81%.

5-Phenyltetrazole can react with chloroacetic acid to get 2-chloromethyl-5-phenyl-[1,3,4]oxadiazole

When you are using this chemical, please be cautious about it as the following:
This chemical is highly flammable, irritating to eyes, respiratory system and skin and harmful if swallowed. And it has risk of explosion if heated under confinement. During using it, wear suitable protective clothing, gloves and eye/face protection. In case of contact with eyes, rinse immediately with plenty of water and seek medical advice. You should keep away from sources of ignition. Although it is slightly harmful to the water, you can not let a large number of this products contact with the groundwater, the waterway or sewage system. If without government permission, do not put this material into surroundings.

You can still convert the following datas into molecular structure:
(1)SMILES: n1nnnc1c2ccccc2
(2)InChI: InChI=1/C7H6N4/c1-2-4-6(5-3-1)7-8-10-11-9-7/h1-5H,(H,8,9,10,11)
(3)InChIKey: MARUHZGHZWCEQU-UHFFFAOYAI

The toxicity data is as follows:

Organism Test Type Route Reported Dose (Normalized Dose) Effect Source
mouse LD50 oral 890mg/kg (890mg/kg) BEHAVIORAL: CONVULSIONS OR EFFECT ON SEIZURE THRESHOLD

LUNGS, THORAX, OR RESPIRATION: DYSPNEA
National Technical Information Service. Vol. OTS0570992,
rat LD50 oral 1901mg/kg (1901mg/kg)   National Technical Information Service. Vol. OTS0570992,

Post buying leads

About|Contact|Cas|Product Name|Molecular|Country|Encyclopedia

Message|New Cas|MSDS|Service|Advertisement|CAS DataBase|Article Data|Manufacturers | Chemical Catalog

©2008 LookChem.com,License: ICP

NO.:Zhejiang16009103

complaints:service@lookchem.com Desktop View