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Cas Database |
| Name |
2-(Phenylthio)aniline |
EINECS | 413-030-8 |
| CAS No. | 1134-94-7 | Density | 1.19 g/cm3 |
| PSA | 51.32000 | LogP | 4.00120 |
| Solubility | N/A | Melting Point |
43 °C(lit.) |
| Formula | C12H11NS | Boiling Point | 330.5 °C at 760 mmHg |
| Molecular Weight | 201.292 | Flash Point | 153.7 °C |
| Transport Information | UN 3077 9/PG 3 | Appearance | Kind of white to yellow powder |
| Safety | 24-37-61 | Risk Codes | 43-51/53 |
| Molecular Structure |
|
Hazard Symbols |
 Xi； N
|
| Synonyms |
Aniline,o-(phenylthio)- (6CI,7CI,8CI);2-(Phenylsulfanyl)phenylamine;2-(Phenylthio)benzenamine;2-Aminodiphenyl sulfide;2-Aminophenyl phenyl sulfide;2-Aminophenyl phenyl thioether;2-Phenylsulfanylaniline;o-(Phenylthio)aniline; |
Article Data | 66 |
2-(Phenylthio)aniline Synthetic route
| Conditions | Yield |
|---|---|
| With iron; copper; potassium carbonate In N,N-dimethyl-formamide at 120℃; for 3h; | 99% |
| With copper(l) iodide; (S,S)-1,2-diaminocyclohexane In water at 120℃; | 98% |
| With 2,2'-biimidazole; copper(II) acetate monohydrate; caesium carbonate In dimethyl sulfoxide at 80℃; for 3h; Ullmann Condensation; Schlenk technique; Inert atmosphere; chemoselective reaction; | 95% |
| Conditions | Yield |
|---|---|
| With tetra(n-butyl)ammonium hydroxide; water; copper(l) chloride at 50℃; for 12h; Inert atmosphere; | 99% |
| With copper; caesium carbonate at 140℃; for 6h; Reagent/catalyst; Time; Solvent; Inert atmosphere; | 96% |
| With iron(III) chloride; trans-1,2-Diaminocyclohexane; sodium hydroxide In water at 110℃; for 24h; Reagent/catalyst; Solvent; Green chemistry; | 60% |
| With iron(III) chloride; (S,S)-1,2-diaminocyclohexane; sodium hydroxide In water at 110℃; for 24h; Reagent/catalyst; Solvent; | 60% |
| Conditions | Yield |
|---|---|
| With hydrogen In methanol under 4137.29 Torr; | 98% |
| With ethanol; calcium chloride; zinc for 2h; Reflux; | 94% |
| With iron; ammonium chloride In ethanol; water for 1h; Reflux; | 86% |
| Conditions | Yield |
|---|---|
| With (1R,2R)-1,2-diaminocyclohexane; copper(l) chloride In water at 120℃; Schlenk technique; Sealed tube; Inert atmosphere; | 97% |
| With copper(l) iodide; (S,S)-1,2-diaminocyclohexane In water at 120℃; | 95% |
| With copper(l) iodide; potassium carbonate In 1-methyl-pyrrolidin-2-one at 100℃; for 16h; | 92% |
| Conditions | Yield |
|---|---|
| With copper(l) iodide; N,N'-dihexyloxalamide; potassium tert-butylate In 1,4-dioxane at 110℃; for 24h; Sealed tube; Inert atmosphere; | 91% |
| Conditions | Yield |
|---|---|
| With sodium tetrahydroborate; 1,10-Phenanthroline; copper(ll) sulfate pentahydrate In ethanol at 20℃; for 8h; | 82% |
| Conditions | Yield |
|---|---|
| With copper; potassium hydroxide at 110℃; for 12h; Green chemistry; | 80% |
- 14933-91-6
N-phenyl-benzenesulphenamide
A
- 1135-14-4
4-aminophenyl phenyl sulfide
B
- 1134-94-7
2-phenylsulfanyl-aniline
C
- 110228-58-5
2'-(phenylthio)-benzenesulphenanilide
D
- 882-33-7
diphenyldisulfane
| Conditions | Yield |
|---|---|
| In various solvent(s) at 85℃; for 720h; Further byproducts given; | A 5% B 3% C 4% D 78% |
| Conditions | Yield |
|---|---|
| With potassium tert-butylate In dimethyl sulfoxide at 40 - 80℃; | 76% |
- 591-50-4
iodobenzene
- 119072-55-8, 7188-38-7
tert-butylisonitrile
- 137-07-5
2-amino-benzenethiol
A
- 883-93-2
2-Phenylbenzothiazole
B
- 1134-94-7
2-phenylsulfanyl-aniline
| Conditions | Yield |
|---|---|
| With 1,1'-bis-(diphenylphosphino)ferrocene; copper(l) iodide; palladium diacetate; caesium carbonate In N,N-dimethyl-formamide at 120℃; for 24h; Inert atmosphere; | A 61% B 10% |
2-(Phenylthio)aniline Specification
The Benzenamine,2-(phenylthio)-, with the CAS registry number 1134-94-7 and EINECS registry number 413-030-8, has the systematic name of 2-(phenylsulfanyl)aniline. It belongs to the following product category of Amines. And the molecular formula of the chemical is C12H11NS.
The characteristics of Benzenamine,2-(phenylthio)- are as followings: (1)ACD/LogP: 2.95; (2)# of Rule of 5 Violations: 0 ; (3)#H bond acceptors: 1; (4)#H bond donors: 2; (5)#Freely Rotating Bonds: 3; (6)Polar Surface Area: 28.54 Å2; (7)Index of Refraction: 1.675; (8)Molar Refractivity: 63.09 cm3; (9)Molar Volume: 167.9 cm3; (10)Polarizability: 25.01×10-24cm3; (11)Surface Tension: 55.2 dyne/cm; (12)Density: 1.19 g/cm3; (13)Flash Point: 153.7 °C; (14)Enthalpy of Vaporization: 57.3 kJ/mol; (15)Boiling Point: 330.5 °C at 760 mmHg; (16)Vapour Pressure: 0.000166 mmHg at 25°C.
Preparation of Benzenamine,2-(phenylthio)-: This chemical can be prepared by 1-nitro-2-phenylsulfanyl-benzene. The reaction will need reagent H2, catalyst 5% Pd/C, and the menstruum ethanol. The reaction time is 3 hours with Pressure 2585.7Pa, and the yield is about 50%.
Uses of Benzenamine,2-(phenylthio)-: It can react with 4-chloro-benzaldehyde to produce (4-chloro-benzylidene)-(2-phenylsulfanyl-phenyl)-amine. This reaction will need reagent p-TsOH, and the menstruum benzene. The reaction time is 5 hours with heating, and the yield is about 52%.
You should be cautious while dealing with this chemical. It may cause sensitization by skin contact, and it is also toxic to aquatic organisms, and may cause long-term adverse effects in the aquatic environment. Therefore, you had better take the following instructions: Wear suitable gloves, and avoid contacting with skin and release to the environment(Refer to special instructions safety data sheet).
Addtionally, the following datas could be converted into the molecular structure:
(1)SMILES: S(c1ccccc1)c2ccccc2N
(2)InChI: InChI=1/C12H11NS/c13-11-8-4-5-9-12(11)14-10-6-2-1-3-7-10/h1-9H,13H2
(3)InChIKey: DGBISJKLNVVJGD-UHFFFAOYAA
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