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26798-33-4

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Basic Information
CAS No.: 26798-33-4
Name: 4-nitrobenzyl mercaptan
Article Data: 27
Molecular Structure:
Molecular Structure of 26798-33-4 (4-nitrobenzyl mercaptan)
Formula: C7H7NO2
Molecular Weight: 169.204
Synonyms: 4-Nitrobenzenemethanethiol;4-Nitrobenzyl mercaptan;
Density: 1.285 g/cm3
Melting Point: 52-56°C
Boiling Point: 311.9 °C at 760 mmHg
Flash Point: 142.4 °C
Hazard Symbols: Xi
Risk Codes: 43
Safety: 36/37
PSA: 84.62000
LogP: 2.54780
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Specification

The Benzenemethanethiol,4-nitro-, with the CAS registry number 26798-33-4, is also known as 4-Nitrobenzyl mercaptan. This chemical's molecular formula is C7H7NO2S and molecular weight is 169.20. What's more, its systematic name is (4-Nitrophenyl)methanethiol.

Physical properties of Benzenemethanethiol,4-nitro- are: (1)ACD/LogP: 2.47; (2)# of Rule of 5 Violations: 0; (3)#H bond acceptors: 3; (4)#H bond donors: 0; (5)#Freely Rotating Bonds: 3; (6)Polar Surface Area: 71.12 Å2; (7)Index of Refraction: 1.609; (8)Molar Refractivity: 45.61 cm3; (9)Molar Volume: 131.6 cm3; (10)Polarizability: 18.08×10-24 cm3; (11)Surface Tension: 50.8 dyne/cm; (12)Density: 1.285 g/cm3; (13)Flash Point: 142.4 °C; (14)Enthalpy of Vaporization: 53.08 kJ/mol; (15)Boiling Point: 311.9 °C at 760 mmHg; (16)Vapour Pressure: 0.001 mmHg at 25 °C.

You can still convert the following datas into molecular structure:
(1)SMILES: [O-][N+](=O)c1ccc(cc1)CS
(2)InChI: InChI=1/C7H7NO2S/c9-8(10)7-3-1-6(5-11)2-4-7/h1-4,11H,5H2
(3)InChIKey: ACFHLWCEZHYYKX-UHFFFAOYAV