Product Name

  • Name

    2-Phenylthiophene

  • EINECS
  • CAS No. 825-55-8
  • Article Data496
  • CAS DataBase
  • Density 1.111 g/cm3
  • Solubility
  • Melting Point 34-36 °C(lit.)
  • Formula C10H8S
  • Boiling Point 254.578 °C at 760 mmHg
  • Molecular Weight 160.24
  • Flash Point 77.902 °C
  • Transport Information
  • Appearance light brown solid
  • Safety 36/37
  • Risk Codes 20/21/22
  • Molecular Structure Molecular Structure of 825-55-8 (2-Phenylthiophene)
  • Hazard Symbols HarmfulXn
  • Synonyms Thiophene, 2-phenyl-;
  • PSA 28.24000
  • LogP 3.41510

Synthetic route

2-Phenyl-2-thiophen-2-yl-4,5-dihydro-3λ5,2λ5-[1,3,2]oxazaborole

2-Phenyl-2-thiophen-2-yl-4,5-dihydro-3λ5,2λ5-[1,3,2]oxazaborole

2-phenylthiophene
825-55-8

2-phenylthiophene

Conditions
ConditionsYield
With N-Bromosuccinimide In methanol; dichloromethane; water Borax buffer;100%
2-bromothiophene
1003-09-4

2-bromothiophene

phenylboronic acid
98-80-6

phenylboronic acid

2-phenylthiophene
825-55-8

2-phenylthiophene

Conditions
ConditionsYield
With tri-tert-butyl phosphine; palladium diacetate; potassium hydroxide In tetrahydrofuran; water at 24℃; for 0.0833333h; Suzuki-Miyaura Coupling; Flow reactor;100%
With [Pd{κ2(C,C)-C6H4PPh2C(H)CO(C6H4-NO2-4)}Br(Ph-NCS)]; sodium carbonate In methanol at 85℃; for 2h; Reagent/catalyst; Suzuki-Miyaura Coupling;100%
With palladium diacetate; potassium fluoride; johnphos In tetrahydrofuran at 20℃; for 3h; Suzuki coupling;99%
2-Iodothiophene
3437-95-4

2-Iodothiophene

phenylboronic acid
98-80-6

phenylboronic acid

2-phenylthiophene
825-55-8

2-phenylthiophene

Conditions
ConditionsYield
With Tedicyp; potassium carbonate; bis(η3-allyl-μ-chloropalladium(II)) In xylene at 130℃; for 20h; Suzuki cross-coupling reaction;100%
With potassium carbonate; [PS-PEG-adppp-Pd(η3-C3H5)]Cl In water at 50℃; for 12h; Suzuki-Miyaura coupling;99%
With caesium carbonate In water; N,N-dimethyl-formamide at 50℃; for 2h; Suzuki Coupling;99%
2-Iodothiophene
3437-95-4

2-Iodothiophene

2-phenyl-4,4,5,5-tetramethyl-1,3,2-dioxoborole
24388-23-6

2-phenyl-4,4,5,5-tetramethyl-1,3,2-dioxoborole

2-phenylthiophene
825-55-8

2-phenylthiophene

Conditions
ConditionsYield
With potassium carbonate In methanol at 60℃; for 1h; Suzuki-Miyaura Coupling;99.8%
2-thienylphenyliodonium tosylate
91228-44-3

2-thienylphenyliodonium tosylate

phenylboronic acid
98-80-6

phenylboronic acid

2-phenylthiophene
825-55-8

2-phenylthiophene

Conditions
ConditionsYield
With tetrakis(triphenylphosphine) palladium(0); sodium carbonate In 1,2-dimethoxyethane; water for 0.0833333h; Ambient temperature;99%
With copper(l) iodide; sodium carbonate In 1,2-dimethoxyethane; water at 35℃; for 0.333333h;97%
thiophene boronic acid
6165-68-0

thiophene boronic acid

iodobenzene
591-50-4

iodobenzene

2-phenylthiophene
825-55-8

2-phenylthiophene

Conditions
ConditionsYield
With potassium carbonate; [PS-PEG-adppp-Pd(η3-C3H5)]Cl In water at 50℃; for 12h; Suzuki-Miyaura coupling;99%
Stage #1: thiophene boronic acid; iodobenzene With potassium phosphate In 1,2-dimethoxyethane at 80℃; for 6h; Suzuki-Miyaura Coupling; Inert atmosphere;
Stage #2: In 1,2-dimethoxyethane; water at 100℃; for 10h;		94%
With potassium phosphate; C24H44BClN2P2Pd In toluene at 80℃; for 1h; Catalytic behavior; Suzuki-Miyaura Coupling; Inert atmosphere;94%
2-bromothiophene
1003-09-4

2-bromothiophene

phenyl trimethylsiloxane
2996-92-1

phenyl trimethylsiloxane

2-phenylthiophene
825-55-8

2-phenylthiophene

Conditions
ConditionsYield
With sodium hydroxide; 4,4'-dichlorobenzophenone oxime-derived palladacycle at 120℃; under 7500.6 Torr; for 0.166667h; Hiyama coupling; microwave irradiation;99%
With potassium fluoride; propylene glycol; chloro-[2-(9-phenyl-1,10-phenanthrolin-2-yl)phenyl]palladium In dichloromethane at 100℃; for 12h; Hiyama Coupling; Inert atmosphere;91%
With sodium hydroxide In ethanol; water at 110℃; for 0.133333h; Hiyama coupling; Microwave irradiation;90%
thiophene boronic acid
6165-68-0

thiophene boronic acid

chlorobenzene
108-90-7

chlorobenzene

2-phenylthiophene
825-55-8

2-phenylthiophene

Conditions
ConditionsYield
With dichlorido(pyridine)[4-(4-nitrophenyl)-1,3-bis-(2,4,6-trimethylphenyl)-4,5-dihydro-3H-imidazol-2-ylidene]palladium(II); potassium carbonate In water; isopropyl alcohol at 20℃; for 6h; Suzuki-Miyaura Coupling;98%
With [PdCl{[(η5-C5H5)]Fe[(η5-C5H3)-N2C4H2-Cl]}(DCPAB)]; potassium tert-butylate at 120℃; for 12h; Suzuki coupling;92%
With 1,4-diaza-bicyclo[2.2.2]octane; caesium carbonate; palladium diacetate In N,N-dimethyl-formamide at 110℃; for 24h; Suzuki-Miyaura cross-coupling;88%
2-thienyl chloride
96-43-5

2-thienyl chloride

phenylboronic acid
98-80-6

phenylboronic acid

2-phenylthiophene
825-55-8

2-phenylthiophene

Conditions
ConditionsYield
With potassium tert-butylate; C38H29ClNPPd In isopropyl alcohol at 80℃; for 2h; Reagent/catalyst;98%
With [{Pd(μ-OH)Cl(1,3-bis(2,6-diisopropylphenyl)imidazol-2-ylidene)}2]; oxygen; potassium hydroxide In ethanol at 22℃; for 24h; Suzuki-Miyaura Coupling;97%
With di-tert-butyl(2,2-diphenyl-1-methyl-1-cyclopropyl)phosphine; PdCl(π-allyl)(cyclohexyl-(1-methyl-2,2-diphenylcyclopropylphophine)); potassium carbonate In tetrahydrofuran; toluene at 80℃; for 2h; Suzuki-Miyaura Coupling; Inert atmosphere;95%
thiophene boronic acid
6165-68-0

thiophene boronic acid

bromobenzene
108-86-1

bromobenzene

2-phenylthiophene
825-55-8

2-phenylthiophene

Conditions
ConditionsYield
With tri-tert-butyl phosphine; palladium diacetate; potassium hydroxide In tetrahydrofuran; water at 24℃; for 0.0833333h; Suzuki-Miyaura Coupling; Flow reactor;97%
With caesium carbonate; copper(l) iodide; tetrabutylammomium bromide In dimethyl sulfoxide at 135 - 140℃; for 21h; Suzuki-Miyaura cross-coupling reaction;96%
With 1,4-diaza-bicyclo[2.2.2]octane; caesium carbonate; palladium diacetate In N,N-dimethyl-formamide at 110℃; for 12h; Suzuki-Miyaura cross-coupling;95%
sodium tetraphenyl borate
143-66-8

sodium tetraphenyl borate

2-thienylphenyliodonium tosylate
91228-44-3

2-thienylphenyliodonium tosylate

2-phenylthiophene
825-55-8

2-phenylthiophene

Conditions
ConditionsYield
palladium dichloride In water for 0.00555556h; Suzuki coupling; microwave irradiation;97%
for 0.05h; Suzuki coupling; microwave irradiation;83%
With toluene-4-sulfonic acid In water at 50℃; for 2h; Suzuki coupling;81%
In water at 100℃; for 0.05h; Suzuki coupling reaction; microwave irradiation;80%
Thien-3-ylboronic acid
6165-69-1

Thien-3-ylboronic acid

(trifluoromethylsulfonyl)benzene
426-58-4

(trifluoromethylsulfonyl)benzene

2-phenylthiophene
825-55-8

2-phenylthiophene

Conditions
ConditionsYield
With potassium phosphate; palladium(II) acetylacetonate; ruphos In 1,4-dioxane; dimethyl sulfoxide at 80℃; for 16h; Suzuki-Miyaura Coupling; Sealed tube; Inert atmosphere;97%
bromobenzene
108-86-1

bromobenzene

bis(thien-2-yl)zinc
15106-95-3

bis(thien-2-yl)zinc

2-phenylthiophene
825-55-8

2-phenylthiophene

Conditions
ConditionsYield
With dichloro{bis[1-(dicyclohexylphosphanyl)piperidine]}palladium(II) In tetrahydrofuran; 1-methyl-pyrrolidin-2-one at 100℃; for 3h; Negishi cross-coupling reaction; In air;96%
With catalyst 1 (aliphatic, phosphine based pincer complex of palladium) In 1,4-dioxane; 1-methyl-pyrrolidin-2-one at 100℃; for 1h; Negishi cross-coupling reaction;89%
2-chloro-5-phenylthiophene
35717-20-5

2-chloro-5-phenylthiophene

2-phenylthiophene
825-55-8

2-phenylthiophene

Conditions
ConditionsYield
With sodium tetrahydroborate; N,N,N,N,-tetramethylethylenediamine; PdCl2(1,1′-bis(di-tertbutylphosphino)ferrocene) In tetrahydrofuran at 65℃; for 8h; Reagent/catalyst; Temperature; Time; Inert atmosphere;96%
With sodium tetrahydroborate; dichloro[1,1′-bis[bis(1,1-dimethylethyl)phosphino]ferrocene-P,P′]palladium; N,N,N,N,-tetramethylethylenediamine In tetrahydrofuran at 65℃; for 8h; Catalytic behavior; Reagent/catalyst; Temperature; Inert atmosphere;96%
C10H13S(1+)*F6Sb(1-)

C10H13S(1+)*F6Sb(1-)

sodium tetra(thiophen-2-yl)borate

sodium tetra(thiophen-2-yl)borate

2-phenylthiophene
825-55-8

2-phenylthiophene

Conditions
ConditionsYield
With dicyclohexyl-(2',6'-dimethoxybiphenyl-2-yl)-phosphane; tris-(dibenzylideneacetone)dipalladium(0) In tetrahydrofuran at 80℃; for 1h; Schlenk technique;96%
tributyl(thien-2-yl)stannane
54663-78-4

tributyl(thien-2-yl)stannane

phenyl bromide/chloride

phenyl bromide/chloride

2-phenylthiophene
825-55-8

2-phenylthiophene

Conditions
ConditionsYield
With potassium carbonate In N,N-dimethyl-formamide at 90℃; for 6h; Catalytic behavior; Stille Cross Coupling;96%
2-thienyl chloride
96-43-5

2-thienyl chloride

phenyl trimethylsiloxane
2996-92-1

phenyl trimethylsiloxane

2-phenylthiophene
825-55-8

2-phenylthiophene

Conditions
ConditionsYield
With tBu2P-N=P(iBuPCH2CH2)3N; tetrabutyl ammonium fluoride; palladium diacetate at 80℃; for 1h; Hiyama coupling; Inert atmosphere; Neat (no solvent);95%
With sodium hydroxide; [[(t-Bu)2P(OH)(t-Bu)2PO]PdCl2] at 135℃; for 24h;44%
2-Iodothiophene
3437-95-4

2-Iodothiophene

benzene
71-43-2

benzene

2-phenylthiophene
825-55-8

2-phenylthiophene

Conditions
ConditionsYield
With 9,9′-(ethane-1,2-diylbis(azanediyl))bis(1Hphenalen-1-one); potassium tert-butylate In neat (no solvent) at 130℃; for 12h; Reagent/catalyst; Temperature; Time; Sealed tube;95%
With potassium tert-butylate at 110℃; for 3h;89%
With potassium tert-butylate at 130℃; for 12h; Sealed tube;82%
bromobenzene
108-86-1

bromobenzene

C10H19AlOS

C10H19AlOS

2-phenylthiophene
825-55-8

2-phenylthiophene

Conditions
ConditionsYield
With palladium diacetate; tris-(o-tolyl)phosphine In toluene at 20℃; for 5h; Inert atmosphere;95%
2-hydroxymethyl-5-phenylthiophene
439108-60-8

2-hydroxymethyl-5-phenylthiophene

2-phenylthiophene
825-55-8

2-phenylthiophene

Conditions
ConditionsYield
With potassium tert-butylate; oxygen In toluene at 80℃; for 14h;95%
2-Iodothiophene
3437-95-4

2-Iodothiophene

trimethyl(phenyl)stannane
934-56-5

trimethyl(phenyl)stannane

2-phenylthiophene
825-55-8

2-phenylthiophene

Conditions
ConditionsYield
With iodophenylbis(triphenylphosphine)palladium In N,N,N,N,N,N-hexamethylphosphoric triamide at 70℃; for 0.5h;94%
5-phenylthiophene-2-carboxaldehyde
19163-21-4

5-phenylthiophene-2-carboxaldehyde

2-phenylthiophene
825-55-8

2-phenylthiophene

Conditions
ConditionsYield
With bis(1,5-cyclooctadiene)diiridium(I) dichloride; air; triphenylphosphine In 1,4-dioxane for 48h; Heating;94%
With Pd-γ-Fe2O3 In cyclohexane at 130℃; for 24h; Inert atmosphere; Molecular sieve; Sealed tube;82%
Multi-step reaction with 2 steps
1: sodium tetrahydroborate; methanol / 1 h / 20 °C
2: potassium tert-butylate; oxygen / toluene / 14 h / 80 °C
View Scheme
3-chloro-1-methyl-1H-indole
124589-41-9

3-chloro-1-methyl-1H-indole

phenylboronic acid
98-80-6

phenylboronic acid

2-phenylthiophene
825-55-8

2-phenylthiophene

Conditions
ConditionsYield
Stage #1: 3-chloro-1-methyl-1H-indole; phenylboronic acid With palladium diacetate; (R)-6-dicyclohexylphoshino-6'-diphenylphosphino-3,3'-dimethoxy-2,2',4,4'-tetramethyl-1,1'-biphenyl In dodecane; butan-1-ol at 25℃; for 1h; Suzuki-Miyaura Coupling; Glovebox; Inert atmosphere;
Stage #2: With cesiumhydroxide monohydrate In dodecane; water; butan-1-ol at 25℃; Suzuki-Miyaura Coupling; Inert atmosphere; Glovebox;		94%
2-Bromo-5-phenyl-thiophene
29488-24-2

2-Bromo-5-phenyl-thiophene

2-phenylthiophene
825-55-8

2-phenylthiophene

Conditions
ConditionsYield
With sodium tetrahydroborate; N,N,N,N,-tetramethylethylenediamine; palladium diacetate; triphenylphosphine In tetrahydrofuran at 20℃; for 2h; Reagent/catalyst; Time; Inert atmosphere;94%
With (1,1'-bis(diphenylphosphino)ferrocene)palladium(II) dichloride; sodium tetrahydroborate; N,N,N,N,-tetramethylethylenediamine In tetrahydrofuran at 25℃; for 1h; Reagent/catalyst; Inert atmosphere;92%
With tetraethylammonium perchlorate; triethylamine In ethanol; dimethyl sulfoxide at 20℃; for 18h; Electrolysis; Green chemistry;90%
With Pd-γ-Fe2O3; potassium tert-butylate In isopropyl alcohol at 70℃; for 12h; Inert atmosphere; Sealed tube;84%
4-bromo-2-phenyl thiophene
38071-58-8

4-bromo-2-phenyl thiophene

2-phenylthiophene
825-55-8

2-phenylthiophene

Conditions
ConditionsYield
With sodium tetrahydroborate; N,N,N,N,-tetramethylethylenediamine; palladium diacetate In tetrahydrofuran at 20℃; for 3h; Reagent/catalyst; Time; Inert atmosphere;94%
With (1,1'-bis(diphenylphosphino)ferrocene)palladium(II) dichloride; sodium tetrahydroborate; N,N,N,N,-tetramethylethylenediamine In tetrahydrofuran at 25℃; Reagent/catalyst; Inert atmosphere;94%
2-Iodothiophene
3437-95-4

2-Iodothiophene

phenylacetylene
536-74-3

phenylacetylene

2-phenylthiophene
825-55-8

2-phenylthiophene

Conditions
ConditionsYield
With 1,4-diaza-bicyclo[2.2.2]octane In N,N-dimethyl-formamide at 60℃; for 15h; Sonogashira Cross-Coupling; Inert atmosphere;94%
thiophene boronic acid
6165-68-0

thiophene boronic acid

4-iodophenylhydrazine
13116-27-3

4-iodophenylhydrazine

2-phenylthiophene
825-55-8

2-phenylthiophene

Conditions
ConditionsYield
Stage #1: 4-iodophenylhydrazine With polystyrene-NHCO(CH2)4COOH; benzotriazol-1-ol; diisopropyl-carbodiimide In dichloromethane Solid phase reaction;
Stage #2: thiophene boronic acid With tris-(dibenzylideneacetone)dipalladium(0); potassium carbonate In N,N-dimethyl-formamide at 90℃; for 24h; Suzuki coupling reaction;
Stage #3: With pyridine; copper diacetate In methanol at 20℃; for 2h; Oxidation;		93%
Stage #1: 4-iodophenylhydrazine With adipic acid-functionalized polystyrene; benzotriazol-1-ol; diisopropyl-carbodiimide; triethylamine In dichloromethane
Stage #2: thiophene boronic acid With potassium carbonate; tris-(dibenzylideneacetone)dipalladium(0) In N,N-dimethyl-formamide at 90℃; for 24h; Suzuki reaction;
Stage #3: With pyridine; copper diacetate In methanol at 20℃; for 2h; Further stages.;
2-thienyl chloride
96-43-5

2-thienyl chloride

tri(allyl)phenylsilane
2633-57-0

tri(allyl)phenylsilane

2-phenylthiophene
825-55-8

2-phenylthiophene

Conditions
ConditionsYield
Stage #1: triallyl(phenyl)silane With tetrabutyl ammonium fluoride In tetrahydrofuran; water at 20℃; for 1h;
Stage #2: 2-thienyl chloride With XPhos; bis(η3-allyl-μ-chloropalladium(II)) In tetrahydrofuran; water at 80℃; for 12h;		93%
[2-(hydroxymethyl)phenyl](dimethyl)phenylsilane
853955-69-8

[2-(hydroxymethyl)phenyl](dimethyl)phenylsilane

2-Iodothiophene
3437-95-4

2-Iodothiophene

2-phenylthiophene
825-55-8

2-phenylthiophene

Conditions
ConditionsYield
With N-cyclohexyl-1-[2-(diphenylphosphanyl)phenyl]methanimine; potassium carbonate; palladium dichloride In water; dimethyl sulfoxide at 50℃; for 13h;93%
With potassium carbonate; N-cyclohexyl-1-[2-(diphenylphosphanyl)phenyl]methanimine; palladium dichloride In water; dimethyl sulfoxide at 50℃; for 13h;93%
2-phenylthiophene
825-55-8

2-phenylthiophene

2-Bromo-5-phenyl-thiophene
29488-24-2

2-Bromo-5-phenyl-thiophene

Conditions
ConditionsYield
With N-Bromosuccinimide In chloroform at 20℃; for 0.5h;100%
With N-Bromosuccinimide95%
With bromine; sodium acetate In acetic acid at 20℃;83%
2-phenylthiophene
825-55-8

2-phenylthiophene

C10H6(2)H2S

C10H6(2)H2S

Conditions
ConditionsYield
With (1,5-cyclooctadiene)(methoxy)iridium(I) dimer; deuterium In tetrahydrofuran at 55℃; under 750.075 Torr; for 22h; Inert atmosphere;100%
2-phenylthiophene
825-55-8

2-phenylthiophene

2-deuterio-5-phenylthiophene
35309-06-9

2-deuterio-5-phenylthiophene

Conditions
ConditionsYield
With [bis(trifluoromethanesulfonyl)imidate](triphenylphosphine)gold(I); water-d2 In tetrahydrofuran; toluene at 90℃; for 2h; Microwave irradiation;98%
Stage #1: 2-phenylthiophene With tert.-butyl lithium In diethyl ether; pentane at -78 - 0℃;
Stage #2: With d(4)-methanol In diethyl ether; pentane at -78 - 20℃;		90%
With deuteromethanol; silver carbonate; johnphos at 50 - 80℃;85%
4-vinylbenzyl chloride
1073-67-2

4-vinylbenzyl chloride

2-phenylthiophene
825-55-8

2-phenylthiophene

2-phenyl-5-(4-vinylphenyl)thiophene

2-phenyl-5-(4-vinylphenyl)thiophene

Conditions
ConditionsYield
With NHC-Pd(II)-Im; potassium tert-butylate; copper(II) oxide In tetrahydrofuran at 130℃; for 3h; Inert atmosphere; Sealed tube;98%
2-phenylthiophene
825-55-8

2-phenylthiophene

methyl iodide
74-88-4

methyl iodide

2-methyl-5-phenylthiophene
5069-26-1

2-methyl-5-phenylthiophene

Conditions
ConditionsYield
Stage #1: 2-phenylthiophene With n-butyllithium In tetrahydrofuran; hexane at 0℃; for 3h;
Stage #2: methyl iodide In tetrahydrofuran; hexane at 0 - 20℃; Further stages.;		97%
Stage #1: 2-phenylthiophene With n-butyllithium In tetrahydrofuran at -15℃; for 2h;
Stage #2: methyl iodide In tetrahydrofuran Further stages.;		86%
2-phenylthiophene
825-55-8

2-phenylthiophene

glyoxylic acid ethyl ester
924-44-7

glyoxylic acid ethyl ester

ethyl (R)-(5-phenylthiophen-2-yl)hydroxyacetate
1273326-28-5

ethyl (R)-(5-phenylthiophen-2-yl)hydroxyacetate

Conditions
ConditionsYield
Stage #1: glyoxylic acid ethyl ester With titanium(IV) isopropylate; (S)-6,6'-dibromo-1,1'-bi-2-naphthol In toluene at -40℃; for 0.166667h; Friedel Crafts alkylation;
Stage #2: 2-phenylthiophene In toluene at 0℃; for 7h; Friedel Crafts alkylation; optical yield given as %ee; enantioselective reaction;		96%
2-phenylthiophene
825-55-8

2-phenylthiophene

tributyltin chloride
1461-22-9

tributyltin chloride

tri-n-butyl(5-phenylthiophen-2-yl)stannane
137937-89-4

tri-n-butyl(5-phenylthiophen-2-yl)stannane

Conditions
ConditionsYield
Stage #1: 2-phenylthiophene With n-butyllithium In tetrahydrofuran at -78℃; for 1h; Inert atmosphere;
Stage #2: tributyltin chloride In tetrahydrofuran at -78 - 20℃;		96%
Stage #1: 2-phenylthiophene With n-butyllithium; N,N,N,N,-tetramethylethylenediamine In tetrahydrofuran; hexane at 30℃; for 1h; Inert atmosphere;
Stage #2: tributyltin chloride In tetrahydrofuran; hexane at 20℃; for 20h; Cooling with ice;
Stage #1: 2-phenylthiophene With n-butyllithium In tetrahydrofuran at -78 - 20℃; for 1.5h; Inert atmosphere;
Stage #2: tributyltin chloride In tetrahydrofuran at -78 - 20℃; for 13h; Inert atmosphere;

2-Phenylthiophene Specification

The 2-Phenylthiophene, with the CAS registry number 825-55-8, is also known as Thiophene, 2-phenyl. It belongs to the product categories of Building Blocks; Heterocyclic Building Blocks; Thiophenes. This chemical's molecular formula is C10H8S and molecular weight is 160.24. What's more, its IUPAC name and systematic name are the same which is called 2-Phenylthiophene.  Additionally, it should be preserved in refrigerator at 4 °C.

Physical properties about 2-Phenylthiophene: (1)ACD/LogP: 3.9; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 3.90; (4)ACD/LogD (pH 7.4): 3.90; (5)ACD/BCF (pH 5.5): 542.42; (6)ACD/BCF (pH 7.4): 542.42; (7)ACD/KOC (pH 5.5): 3153.85; (8)ACD/KOC (pH 7.4): 3153.85; (9)#H bond acceptors: 0; (10)#H bond donors: 0; (11)#Freely Rotating Bonds: 1; (12)Polar Surface Area: 28.24 Å2; (13)Index of Refraction: 1.598; (14)Molar Refractivity: 49.229 cm3; (15)Molar Volume: 144.198 cm3; (16)Polarizability: 19.516×10-24cm3; (17)Surface Tension: 40.51 dyne/cm; (18)Density: 1.111 g/cm3; (19)Flash Point: 77.902 °C; (20)Enthalpy of Vaporization: 47.213 kJ/mol; (21)Boiling Point: 254.578 °C at 760 mmHg; (22)Vapour Pressure: 0.027 mmHg at 25°C; (22)Melting point: 34-36 °C(lit.).

When you are dealing with this chemical, you should be very careful. This chemical may cause damage to health. It is harmful by inhalation, in contact with skin and if swallowed. The gas can not be breathed. Therefore, you should wear suitable protective clothing and gloves.

You can still convert the following datas into molecular structure:
(1) SMILES: s2c(c1ccccc1)ccc2
(2) InChI: InChI=1S/C10H8S/c1-2-5-9(6-3-1)10-7-4-8-11-10/h1-8H
(3) InChIKey: PJRGDKFLFAYRBV-UHFFFAOYSA-N

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