Conditions | Yield |
---|---|
Stage #1: carbon disulfide; aniline With triethylamine In ethanol at 20℃; Stage #2: With dmap; di-tert-butyl dicarbonate In ethanol at 20℃; for 0.25h; Further stages.; | 100% |
Stage #1: carbon disulfide; aniline With potassium carbonate In water at 20℃; for 3h; Inert atmosphere; Stage #2: With 1,3,5-trichloro-2,4,6-triazine In dichloromethane; water at 0℃; for 0.5h; Inert atmosphere; Stage #3: With sodium hydroxide In dichloromethane; water pH=11; Inert atmosphere; | 98% |
Stage #1: carbon disulfide; aniline With potassium carbonate In water at 20℃; Stage #2: With 1,3,5-trichloro-2,4,6-triazine In dichloromethane; water at 0℃; for 0.5h; | 98% |
phenyl-dithiocarbamic acid; sodium salt
N-phenyl-benzimidoyl chloride
A
phenyl isothiocyanate
B
N-Phenylbenzothioamide
Conditions | Yield |
---|---|
In diethyl ether 0 deg C to r.t.; | A 91% B 99% |
Conditions | Yield |
---|---|
With triethylamine; thiourea In tetrahydrofuran Ambient temperature; | 99% |
With triethylamine; thiourea In tetrahydrofuran Product distribution; Ambient temperature; reactions of derivatives; | 99% |
With OuadraPure Thiaurea resin; SIO2-pyridine In acetonitrile at 50℃; for 0.166667h; Flow reactor; | 91% |
Stage #1: benzohydroximoyl chloride With triethylamine In dichloromethane for 2h; Stage #2: With zinc(II) chloride In toluene for 24h; Heating; Further stages.; | 84% |
Multi-step reaction with 2 steps 1: triethylamine / dichloromethane-d2; methanol 2: dichloromethane-d2 / 3 h View Scheme |
N-(2-Benzothienocarbonyl)-N'-phenylthiourea
A
benzo[b]thiophene-2-carboxamide
B
phenyl isothiocyanate
Conditions | Yield |
---|---|
In acetone for 1h; Irradiation; | A 98% B n/a |
In acetone for 1h; Product distribution; Irradiation; | A 98% B n/a |
potassium aniline dithiocarbamate
phenyl isothiocyanate
Conditions | Yield |
---|---|
With 1,3,5-trichloro-2,4,6-triazine In dichloromethane at 0℃; for 0.5h; | 98% |
With 1,3,5-trichloro-2,4,6-triazine In dichloromethane; water; N,N-dimethyl-formamide at 0℃; | |
With sodium persulfate; potassium carbonate In water at 20℃; for 1h; Green chemistry; chemoselective reaction; |
aniline dithiocarbamate(1-)
phenyl isothiocyanate
Conditions | Yield |
---|---|
With iron(III) chloride; sodium acetate In acetone at 20℃; for 2h; Catalytic behavior; Reagent/catalyst; Solvent; | 98% |
With bis(trichloromethyl) carbonate In dichloromethane at 20℃; for 4h; |
phenyl isocyanate
dimethyl 2-(4-ethyl-3-oxo-6-thioxo-3H,4H-[1,2]dithiolo[3,4-b][1,4]thiazin-5(6H)-ylidene)-1,3-dithiole-4,5-dicarboxylate
A
C21H16N2O5S5
B
phenyl isothiocyanate
Conditions | Yield |
---|---|
In tetrachloromethane for 6h; Reflux; | A 71% B 97% |
Conditions | Yield |
---|---|
With toluene-4-sulfonic acid In water at 60 - 85℃; for 4h; Autoclave; | 96.3% |
In water at 90 - 100℃; for 4h; Large scale; | 74.38% |
N-phenyldithiocarbamic acid
phenyl isothiocyanate
Conditions | Yield |
---|---|
With 1,1'-(ethane-1,2-diyl)dipyridinium bistribromide; triethylamine In acetonitrile Cooling with ice; | 96% |
With lead(II) nitrate In ammonium hydroxide | |
With chloroformic acid ethyl ester In water at 20℃; | |
With cobalt(II) chloride hexahydrate; sodium hydrogencarbonate In ethyl acetate at 20℃; for 1h; Catalytic behavior; Solvent; Reagent/catalyst; Temperature; |
phenyldithiocarbamic acid triethylamine salt
phenyl isothiocyanate
Conditions | Yield |
---|---|
With [bis(acetoxy)iodo]benzene; triethylamine In acetonitrile Cooling with ice; | 96% |
With iodine; triethylamine In acetonitrile at 5℃; Cooling with ice; | 96% |
With iron(III) chloride; triethylamine In acetone at 20℃; for 2h; Solvent; | 95% |
Conditions | Yield |
---|---|
In dichloromethane for 0.2h; Ambient temperature; | 96% |
tetraphenylarsine imide
A
triphenyl arsine sulfide
B
phenyl isothiocyanate
Conditions | Yield |
---|---|
With carbon disulfide In benzene at 40℃; for 48h; | A 93.2% B 80.9% |
Conditions | Yield |
---|---|
With sodium hydroxide In toluene for 1.5h; Heating; | 93% |
Multi-step reaction with 2 steps 1: iodine; alcohol 2: 100 - 130 °C View Scheme | |
With mercury(II) oxide In diethyl ether at 20℃; for 1h; |
3'-phenyladamantane-2-spiro-5'-(1',4',2'-oxathiazoline)
A
2-Adamantanone
B
phenyl isothiocyanate
Conditions | Yield |
---|---|
at 185℃; under 30 Torr; for 0.5h; | A 73% B 93% |
potassium cyanate
A
2,4-bis[2-(4-methylphenyl)-2-oxoethylidene]cyclobutane-1,3-dione
B
phenyl isothiocyanate
Conditions | Yield |
---|---|
In 1,4-dioxane; methanol at 90℃; for 0.416667h; | A n/a B 93% |
N1,N2-bis[N-phenylthiocarbamoyl]-1,2-diaminobenzene
A
(1H-benzoimidazol-2-yl)phenylamine
B
phenyl isothiocyanate
Conditions | Yield |
---|---|
With [bis(acetoxy)iodo]benzene; triethylamine | A 93% B n/a |
With 1,1'-(ethane-1,2-diyl)dipyridinium bistribromide; triethylamine In acetonitrile at 20℃; | A 91% B n/a |
Conditions | Yield |
---|---|
With triethylamine In dichloromethane at 20℃; for 0.166667h; | 93% |
With triethylamine In dichloromethane at 20℃; for 0.166667h; | 92% |
phenyl-dithiocarbamic acid; sodium salt
N-o-Chlorphenylacetimidchlorid
A
thioacetic acid-(2-chloro-anilide)
B
phenyl isothiocyanate
Conditions | Yield |
---|---|
In diethyl ether 0 deg C to r.t.; | A 92% B 90% |
phenyl isocyanate
phenyl isothiocyanate
Conditions | Yield |
---|---|
With selenium; sulfur; triethylamine In tetrahydrofuran for 2h; Heating; | 91% |
With sulfur |
Conditions | Yield |
---|---|
With Phenyltrichlorosilane at 140 - 195℃; for 1h; | 90% |
With phosphorus pentaoxide | |
With phosphoric acid |
Conditions | Yield |
---|---|
With potassium carbonate In 1,4-dioxane at 50 - 90℃; for 3.5h; | 90% |
With sodium hydroxide; potassium carbonate In acetonitrile at 25℃; for 1h; | 71% |
Conditions | Yield |
---|---|
In dichloromethane for 0.0833333h; Ambient temperature; | 90% |
In dichloromethane at 20℃; for 2h; | |
In dichloromethane Inert atmosphere; |
1-bromo-2-isothiocyanatobenzene
phenyl isothiocyanate
Conditions | Yield |
---|---|
Stage #1: 1-bromo-2-isothiocyanatobenzene With n-butyllithium In tetrahydrofuran; hexane at 0℃; Stage #2: With methanol In tetrahydrofuran; hexane at 0℃; Temperature; | 90% |
Stage #1: 1-bromo-2-isothiocyanatobenzene With n-butyllithium In tetrahydrofuran; hexane at -78℃; Stage #2: With butyl isothiocyanate In tetrahydrofuran; hexane Cooling; |
Conditions | Yield |
---|---|
With sodium hydroxide In dichloromethane at 20℃; for 1h; | 90% |
Conditions | Yield |
---|---|
With bis(trichloromethyl) carbonate; sulfur; triethylamine; selenium In dichloromethane for 6.5h; Heating; | 89% |
phenyldithiocarbamic acid triethylamine salt
acrylic acid methyl ester
A
methyl 3-((phenylcarbamothioyl)thio)propanoate
B
phenyl isothiocyanate
Conditions | Yield |
---|---|
at 20℃; for 0.5h; pH=7 - 7.44; aq. phosphate buffer; | A 88% B 5% |
at 20℃; for 0.5h; pH=10 - 10.18; aq. phosphate buffer; | A 8% B 82% |
Conditions | Yield |
---|---|
With sodium hydroxide In dichloromethane at 0 - 20℃; for 10h; Reagent/catalyst; Solvent; Time; Concentration; | 88% |
In toluene at 115℃; for 16h; Green chemistry; | 80% |
With triethylamine In dichloromethane at 0 - 20℃; for 15h; | 35% |
Conditions | Yield |
---|---|
Ambient temperature; | 87% |
As,As,As-tris(p-chlorophenyl)-N-phenylarsine imide
A
phenyl isothiocyanate
Conditions | Yield |
---|---|
With carbon disulfide for 24h; | A n/a B 86% |
1-(2-pyridyl)piperazine
phenyl isothiocyanate
N-phenyl-4-(pyridin-2-yl)piperazine-1-carbothioamide
Conditions | Yield |
---|---|
Stage #1: 1-(2-pyridyl)piperazine; phenyl isothiocyanate In dichloromethane at 60℃; Stage #2: With isatoic anhydride-N-(CH2)3-C8F17 In dichloromethane at 60℃; for 2.5h; | 100% |
phenyl isothiocyanate
1,2-diamino-benzene
N1,N2-bis[N-phenylthiocarbamoyl]-1,2-diaminobenzene
Conditions | Yield |
---|---|
In methanol for 3h; | 100% |
In methanol for 3h; | 99% |
With ethanol |
phenyl isothiocyanate
(2,4-dinitro-phenyl)-hydrazine
2-(2',4'-dinitrophenyl)-N-phenyl-1-hydrazinecarbothioamide
Conditions | Yield |
---|---|
at 20℃; | 100% |
With ethanol | |
In ethanol Heating; |
Conditions | Yield |
---|---|
In acetonitrile at 20℃; for 3h; | 100% |
With diethyl ether |
Conditions | Yield |
---|---|
In ethanol at 25 - 30℃; for 1h; | 100% |
Wavelength; Reagent/catalyst; Darkness; | 97% |
In ethanol for 0.166667h; Heating; | 60% |
Conditions | Yield |
---|---|
In acetonitrile at 20℃; for 3h; | 100% |
In acetonitrile at 25℃; for 0.166667h; Milling; | 99% |
With C64H52CaN6 In neat (no solvent) at 60℃; for 12h; Schlenk technique; Glovebox; Inert atmosphere; | 98% |
phenyl isothiocyanate
2-bromoaniline
1-(2-bromophenyl)-3-phenylthiourea
Conditions | Yield |
---|---|
In ethanol at 20℃; for 2h; | 100% |
In N,N-dimethyl-formamide Heating; | 99% |
With C64H52CaN6 In neat (no solvent) at 60℃; for 12h; Schlenk technique; Glovebox; Inert atmosphere; | 85% |
Conditions | Yield |
---|---|
With ammonia at -30℃; under 300.024 Torr; Addition; solid-gas reaction; | 100% |
With ammonium hydroxide In water; acetonitrile at 20℃; for 3h; | 100% |
With ammonia In 1,2-dimethoxyethane | 99% |
Conditions | Yield |
---|---|
In ethanol at 25 - 30℃; for 1h; | 100% |
In acetonitrile at 25℃; for 0.166667h; Milling; | 99% |
In acetonitrile at 20℃; Inert atmosphere; | 96% |
1,2,3,4-tetrahydroisoquinoline
phenyl isothiocyanate
3,4-dihydro-1H-isoquinoline-2-carbothioic acid phenylamide
Conditions | Yield |
---|---|
Stage #1: 1,2,3,4-tetrahydroisoquinoline; phenyl isothiocyanate In dichloromethane at 60℃; Stage #2: With isatoic anhydride-N-(CH2)3-C8F17 In dichloromethane at 60℃; for 2.5h; | 100% |
In acetonitrile at 20℃; for 0.25h; Inert atmosphere; | 92% |
With pyridine a) room temperature, 10 min, b) 50 deg C, 10 min; | |
In N,N-dimethyl-formamide 1.) RT, 10 min, 2.) 60 deg C, 10 min; | |
In tetrahydrofuran at 20℃; |
1-Dimethylamino-1-methylmercapto-ethen
phenyl isothiocyanate
(Z)-3-Dimethylamino-3-methylsulfanyl-N-phenyl-thioacrylamide
Conditions | Yield |
---|---|
In diethyl ether for 4h; Ambient temperature; | 100% |
In diethyl ether Ambient temperature; |
diphenylphosphinic acid hydrazide
phenyl isothiocyanate
1-diphenylphosphinoyl-4-phenyl-thiosemicarbazide
Conditions | Yield |
---|---|
With 1-methyl-1H-imidazole In benzene at 25℃; Rate constant; var. conc. of diarylphosphinic hydrazide; | 100% |
In benzene at 25℃; Rate constant; | |
isoquinoline In benzene at 25℃; Rate constant; catalytic activity of different substituted benzopyridines in the reaction, in various concentrations; |
Conditions | Yield |
---|---|
With 1-methyl-1H-imidazole In benzene at 25℃; Rate constant; var. conc. of diarylphosphinic hydrazide; | 100% |
In benzene at 25℃; Rate constant; Mechanism; | |
In benzene at 24.9 - 54.9℃; Rate constant; Thermodynamic data; Kinetics; Ea, ΔS(excit.), ΔH(excit.), ΔG(excit.); |
Conditions | Yield |
---|---|
With 1-methyl-1H-imidazole In benzene at 25℃; Rate constant; var. conc. of diarylphosphinic hydrazide; | 100% |
In benzene at 25℃; Rate constant; Mechanism; | |
With pyridine In benzene at 25℃; Rate constant; |
Conditions | Yield |
---|---|
With 1-methyl-1H-imidazole In benzene at 25℃; Rate constant; var. conc. of diarylphosphinic hydrazide; | 100% |
In benzene at 25℃; Rate constant; Mechanism; | |
In benzene at 24.9 - 54.9℃; Rate constant; Thermodynamic data; Kinetics; Ea, ΔS(excit.), ΔH(excit.), ΔG(excit.); |
Conditions | Yield |
---|---|
With 1-methyl-1H-imidazole In benzene at 25℃; Rate constant; var. conc. of diarylphosphinic hydrazide; | 100% |
In benzene at 25℃; Rate constant; Mechanism; | |
In benzene at 24.9 - 54.9℃; Rate constant; Thermodynamic data; Kinetics; Ea, ΔS(excit.), ΔH(excit.), ΔG(excit.); |
Conditions | Yield |
---|---|
With 1-methyl-1H-imidazole In benzene at 25℃; Rate constant; var. conc. of diarylphosphinic hydrazide; | 100% |
In benzene at 25℃; Rate constant; Mechanism; | |
In benzene at 24.9 - 54.9℃; Rate constant; Thermodynamic data; Kinetics; Ea, ΔS(excit.), ΔH(excit.), ΔG(excit.); |
Conditions | Yield |
---|---|
With 1-methyl-1H-imidazole In benzene at 25℃; Rate constant; Mechanism; var. conc. of diarylphosphinic hydrazide; | 100% |
In benzene at 25℃; Rate constant; Mechanism; | |
In benzene at 24.9 - 54.9℃; Rate constant; Thermodynamic data; Kinetics; Ea, ΔS(excit.), ΔH(excit.), ΔG(excit.); |
2-(2-methoxyphenyl)iminothiazolidine hydrochloride
phenyl isothiocyanate
N-(2-methoxyphenyl)-N'-phenyl-N-(2-thiazolin-2-yl)thiourea
Conditions | Yield |
---|---|
With pyridine for 24h; Ambient temperature; | 100% |
Conditions | Yield |
---|---|
In diethyl ether for 0.0833333h; | 100% |
Conditions | Yield |
---|---|
In diethyl ether for 0.0833333h; | 100% |
Conditions | Yield |
---|---|
In ethanol for 0.25h; Heating; | 100% |
phenyl isothiocyanate
3-(N-Phenylthiocarbamoyl)-8-methyl-2,3,3a,4,5,6-hexahydro-1H-pyrazino<3,2,1-j,k>carbazole
Conditions | Yield |
---|---|
In benzene for 0.5h; Heating; | 100% |
phenyl isothiocyanate
(1R,2R)-(+)-N,N'-dimethyl-1,2-diphenyl-ethylenediamine
Conditions | Yield |
---|---|
In dichloromethane Ambient temperature; | 100% |
Conditions | Yield |
---|---|
Stage #1: Dimethylallene With n-butyllithium In tetrahydrofuran; hexane at -60 - -30℃; for 0.833333h; Metallation; Stage #2: phenyl isothiocyanate In tetrahydrofuran; hexane at -100 - -70℃; for 0.25h; Addition; | 100% |
(R,R)-1,2-diphenylethylenediamine
phenyl isothiocyanate
Conditions | Yield |
---|---|
In dichloromethane at 20℃; | 100% |
In dichloromethane at 20℃; |
phenyl isothiocyanate
4-benzylamino-2-phenyl-2-oxazoline
4-(1-benzyl-3-phenyl)thioureido-2-phenyl-2-oxazoline
Conditions | Yield |
---|---|
In diethyl ether at 20℃; for 1h; | 100% |
In diethyl ether at 20℃; for 1h; | 92% |
(1R,3R)-1-(3-hydroxyphenyl)-2,3,4,9-tetrahydro-1H-β-carboline-3-carboxylic acid
phenyl isothiocyanate
Conditions | Yield |
---|---|
In dimethyl sulfoxide; acetone Heating; | 100% |
Chemical Name: Phenyl isothiocyanate
IUPAC NAME: Isothiocyanatobenzene
CAS No.: 103-72-0
EINECS: 203-138-1
RTECS: NX9275000
Molecular Formula: C7H5NS
Molecular Weight: 135.19 g/mol
Melting Point: ?21 °C(lit.)
Density: 1.04 g/cm3
Flash Point: 87.8 °C
Boiling Point: 221 °C at 760 mmHg
Storage temp.: 2-8°C
Sensitive: Moisture Sensitive
Following is the structure of Isothiocyanic acid, phenyl ester (103-72-0):
Product Categories about Isothiocyanic acid, phenyl ester (103-72-0) Isothiocyanic acid, phenyl ester (103-72-0) are Organics ; API intermediates ; Amino Group Labeling Reagents for HPLC ; Analytical Chemistry ; HPLC Labeling Reagents ; UV Detection (HPLC Labeling Reagents)
The chemical synonymous of are Benzene,isothiocyanato- ; Benzene-1-isothiocyanate ; Fenylisothiokyanat ; iso-Thiocyana-tobenaene ; Isothiocyanato-benzen ; Isothiocyanatobenzene ; Phenyl thiocyanate
Isothiocyanic acid, phenyl ester (103-72-0) is used in the pharmaceutical industry and organic synthesis.
1. | cyt-uns-skn 800 µg/L | MUREAV Mutation Research. 300 (1993),111. | ||
2. | ipr-rat LDLo:150 mg/kg | ARZNAD Arzneimittel-Forschung. Drug Research. 16 (1966),870. | ||
3. | orl-mus LD50:87 mg/kg | AGACBH Agents and Actions, A Swiss Journal of Pharmacology. 8 (1978),610. | ||
4. | ipr-mus LD50:100 mg/kg | NTIS** National Technical Information Service. (Springfield, VA 22161) (Formerly U.S. Clearinghouse for Scientific and Technical Information) AD277-689 . | ||
5. | scu-mus LD50:250 mg/kg | ARZNAD Arzneimittel-Forschung. Drug Research. 5 (1955),505. |
Reported in EPA TSCA Inventory.
A poison by ingestion, intraperitoneal, and subcutaneous routes. An experimental teratogen. Mutation data reported. When heated to decomposition, or on contact with acid or acid fumes, it emits highly toxic fumes of cyanides and SOx. See also THIOCYANATES.
Hazard Codes:
T: Toxic
Xn: Harmful
N: Dangerous for the environment
F: Flammable
Risk Statements about Isothiocyanic acid, phenyl ester (103-72-0):
R23/24/25 Toxic by inhalation, in contact with skin and if swallowed.
R34 Causes burns.
R42/43 May cause sensitization by inhalation and skin contact.
R63 Possible risk of harm to the unborn child.
Safety Statements about Isothiocyanic acid, phenyl ester (103-72-0):
S23 Do not inhale gas/fumes/vapour/spray.
S26 In case of contact with eyes, rinse immediately with plenty of water and seek medical advice.
S28A After contact with skin, wash immediately with plenty of water.
S36/37/39 Wear suitable protective clothing, gloves and eye/face protection.
S38 In case of insufficient ventilation, wear suitable respiratory equipment.
S45 In case of accident or if you feel unwell, seek medical advice immediately (show the label where possible).
Attention:
1. Storage: Keep away from sources of ignition. Keep refrigerated. (Store below 4°C/39°F.) Store in a tightly closed container. Store in a dry area.
2. Handling: Do not breathe dust, vapor, mist, or gas. Do not get in eyes, on skin, or on clothing. Use only in a chemical fume hood.
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