Basic Information | Post buying leads | Suppliers | Cas Database |
4-bromobenzenecarbonitrile
4-cyanobenzenethiol
Conditions | Yield |
---|---|
Stage #1: 4-bromobenzenecarbonitrile With caesium carbonate; copper(II) sulfate In dimethyl sulfoxide for 0.166667h; Inert atmosphere; Stage #2: With ethane-1,2-dithiol In dimethyl sulfoxide at 100℃; for 20h; Inert atmosphere; | 100% |
With copper(ll) sulfate pentahydrate; caesium carbonate; ethane-1,2-dithiol In dimethyl sulfoxide at 110℃; for 20h; Inert atmosphere; | 87% |
Multi-step reaction with 2 steps 1: 4,5-bis(diphenylphosphino)-9,9-dimethylxanthene; tris-(dibenzylideneacetone)dipalladium(0); N-ethyl-N,N-diisopropylamine / toluene / 14 h / 120 °C / Inert atmosphere 2: sodium methylate / methanol; mineral oil / 14 h / 0 - 20 °C View Scheme | |
Stage #1: 4-bromobenzenecarbonitrile With TurboGrignard In tetrahydrofuran at 0℃; for 2h; Inert atmosphere; Stage #2: With sulfur In tetrahydrofuran at 0℃; for 1h; Inert atmosphere; |
4-iodobenzonitrile
4-cyanobenzenethiol
Conditions | Yield |
---|---|
With copper(ll) sulfate pentahydrate; caesium carbonate; ethane-1,2-dithiol In dimethyl sulfoxide at 90℃; for 20h; Inert atmosphere; | 93% |
With copper(l) iodide; thiourea; L-proline; sodium t-butanolate In dimethyl sulfoxide at 90℃; for 24h; Inert atmosphere; | 90% |
4-mercaptobenzamide
4-cyanobenzenethiol
Conditions | Yield |
---|---|
With trichlorophosphate In N,N-dimethyl-formamide at 0℃; for 2h; | 93% |
A
triphenylmethane
B
4-cyanobenzenethiol
Conditions | Yield |
---|---|
With 2-methyl-N-cyclohexylpropanamide In N,N-dimethyl-formamide Mechanism; Rate constant; Thermodynamic data; electrolyse (Hg pool electrode); ΔG(excit.)0; other reagents (azobenzenes) with other electrode; | A 84% B 90% C 6% |
4-cyanophenyl-S,N,N-dimethyl thiocarbamate
4-cyanobenzenethiol
Conditions | Yield |
---|---|
With potassium hydroxide In tetrahydrofuran; methanol at 20℃; for 3h; | 84% |
With potassium hydroxide In tetrahydrofuran; methanol for 3h; Ambient temperature; | 81% |
With potassium hydroxide In methanol |
4-(benzylsulfanyl)benzonitrile
4-cyanobenzenethiol
Conditions | Yield |
---|---|
With aluminum (III) chloride In benzene at 20℃; for 144h; Inert atmosphere; | 76% |
4-fluorobenzonitrile
A
4-cyanobenzenethiol
B
bis(4-cyanophenyl)disulfane
C
bis(4-cyanophenyl)sulfide
Conditions | Yield |
---|---|
With potassium sulfide In N,N-dimethyl-formamide at 50 - 55℃; for 21h; | A 5% B 73% C 9.5% |
With potassium sulfide In N,N-dimethyl-formamide at 50 - 55℃; for 21h; | A 5% B 73% C 9.5% |
With potassium sulfide In N,N-dimethyl-formamide at 50 - 55℃; for 21h; | A 5% B 73% C 9.5% |
4-fluorobenzonitrile
4-cyanobenzenethiol
Conditions | Yield |
---|---|
Stage #1: 4-fluorobenzonitrile With sodium sulfide In N,N-dimethyl-formamide at 20℃; for 36h; Inert atmosphere; Stage #2: With hydrogenchloride; zinc In water Cooling with ice; Inert atmosphere; | 46% |
Stage #1: 4-fluorobenzonitrile With sodium sulfide In N,N-dimethyl-formamide at 20℃; Stage #2: With hydrogenchloride; zinc In water at 0℃; for 1h; | 18.2% |
4-Cyanochlorobenzene
thiourea
A
4-cyanobenzenethiol
B
bis(4-cyanophenyl)disulfane
C
bis(4-cyanophenyl)sulfide
Conditions | Yield |
---|---|
With 4,4'-bipyridine; potassium tert-butylate In ammonia at -40℃; Rate constant; electrochemical reaction; | A 34% B 13% C 14% |
With 4,4'-bipyridine; potassium tert-butylate In ammonia at -40℃; electrolysis; | A 34% B 13% C 14% |
4-cyanobenzenethiol
Conditions | Yield |
---|---|
With potassium hydroxide In ethanol; water | 30% |
The Benzonitrile,4-mercapto-, with the CAS registry number 36801-01-1, has the systematic name of 4-sulfanylbenzonitrile. It belongs to the product categories of Thiol and Aromatic Nitriles. And the molecular formula of the chemical is C7H5NS.
The characteristics of Benzonitrile,4-mercapto- are as followings: (1)ACD/LogP: 2.32; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 1.74; (4)ACD/LogD (pH 7.4): 0.03; (5)ACD/BCF (pH 5.5): 8.89; (6)ACD/BCF (pH 7.4): 1; (7)ACD/KOC (pH 5.5): 113.68; (8)ACD/KOC (pH 7.4): 2.23; (9)#H bond acceptors: 1; (10)#H bond donors: 0; (11)#Freely Rotating Bonds: 1; (12)Polar Surface Area: 49.09 Å2; (13)Index of Refraction: 1.602; (14)Molar Refractivity: 39.16 cm3; (15)Molar Volume: 114 cm3; (16)Polarizability: 15.52×10-24cm3; (17)Surface Tension: 50.6 dyne/cm; (18)Density: 1.18 g/cm3; (19)Flash Point: 113.7 °C; (20)Enthalpy of Vaporization: 50.23 kJ/mol; (21)Boiling Point: 264.4 °C at 760 mmHg; (22)Vapour Pressure: 0.00972 mmHg at 25°C.
Uses of Benzonitrile,4-mercapto-: It can react with thiocarbonyl dichloride to produce (p-Cyanphenyl)chlordithioformiat. This reaction will need reagent NaOH, and the yield is about 85%.
Addtionally, the following datas could be converted into the molecular structure:
(1)SMILES: N#Cc1ccc(S)cc1
(2)InChI: InChI=1/C7H5NS/c8-5-6-1-3-7(9)4-2-6/h1-4,9H
(3)InChIKey: MVPUXVBBHWUOFS-UHFFFAOYAD