-
Name
3-Nitro-benzenethiol
- EINECS
- CAS No. 3814-18-4
- Article Data22
- CAS DataBase
- Density 1.362 g/cm3
- Solubility
- Melting Point
- Formula C6H5NO2S
- Boiling Point 256.8 °C at 760 mmHg
- Molecular Weight 155.177
- Flash Point 109.1 °C
- Transport Information
- Appearance
- Safety
- Risk Codes
-
Molecular Structure
- Hazard Symbols
- Synonyms Benzenethiol,m-nitro- (6CI,7CI,8CI);3-Nitrobenzenethiol;3-Nitrothiophenol;m-Nitrobenzenethiol;m-Nitrothiophenol;
- PSA 84.62000
- LogP 2.40670
Benzenethiol, 3-nitro- Specification
The CAS registry number of Benzenethiol, 3-nitro- is 3814-18-4. Its molecular formula is C6H5NO2S and molecular weight is 155.1744. Its systematic name and IUPAC name are the same which is called 3-nitrobenzenethiol.
Physical properties about Benzenethiol, 3-nitro- are: (1)ACD/LogP: 2.45; (2)# of Rule of 5 Violations: 0; (3)#H bond acceptors: 3; (4)#H bond donors: 0; (5)#Freely Rotating Bonds: 2; (6)Index of Refraction: 1.638; (7)Molar Refractivity: 40.97 cm3; (8)Molar Volume: 113.8 cm3; (9)Surface Tension: 55.7 dyne/cm; (10)Density: 1.362 g/cm3; (11)Flash Point: 109.1 °C; (12)Enthalpy of Vaporization: 47.44 kJ/mol; (13)Boiling Point: 256.8 °C at 760 mmHg; (14)Vapour Pressure: 0.0242 mmHg at 25°C.
Preparation: this chemical can be prepared by bis-(3-nitro-phenyl)-disulfide. This reaction will need reagents 0.1 N HCl, polystyryldiphenylphosphine and solvent tetrahydrofuran. The reaction time is 15 mins with reaction temperature of 25 °C. The yield is about 96 %.
Uses of Benzenethiol, 3-nitro-: it can be used to produce m-Nitrophenyl-phenylsulfid by heating. This reaction will need reagent K2CO3. The yield is about 66 %.
You can still convert the following datas into molecular structure:
(1)SMILES: O=[N+]([O-])c1cc(S)ccc1
(2)InChI: InChI=1/C6H5NO2S/c8-7(9)5-2-1-3-6(10)4-5/h1-4,10H
(3)InChIKey: HBCSOCHVMJKLLO-UHFFFAOYAE
Related Products
- Benzenethiol, 3-nitro-
- Benzenethiol, 4-bromo-2-(trifluoromethoxy)-
- Benzenethiol, 4-nitro-, lithium salt (1:1)
- Benzenethiol, 4-phenoxy-
- Benzenethiol,2,3,4,5,6-pentafluoro-
- Benzenethiol,2,3,5,6-tetrafluoro-4-(trifluoromethyl)-
- Benzenethiol,2,3,5,6-tetrafluoro-4-methyl-
- Benzenethiol,2,4,5-trimethyl-
- Benzenethiol,2,4,6-trimethyl-
- Benzenethiol,2-amino-4-(trifluoromethyl)-
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