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3814-18-4

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Basic Information
CAS No.: 3814-18-4
Name: 3-Nitro-benzenethiol
Article Data: 22
Molecular Structure:
Molecular Structure of 3814-18-4 (3-Nitro-benzenethiol)
Formula: C6H5NO2S
Molecular Weight: 155.177
Synonyms: Benzenethiol,m-nitro- (6CI,7CI,8CI);3-Nitrobenzenethiol;3-Nitrothiophenol;m-Nitrobenzenethiol;m-Nitrothiophenol;
Density: 1.362 g/cm3
Boiling Point: 256.8 °C at 760 mmHg
Flash Point: 109.1 °C
PSA: 84.62000
LogP: 2.40670
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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 %.

Benzenethiol, 3-nitro- can be prepared by bis-(3-nitro-phenyl)-disulfide

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 %.

Benzenethiol, 3-nitro- can be used to produce m-Nitrophenyl-phenylsulfid

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