(3-nitrophenyl)methanethiol

• ChemBase ID: 151943
• Molecular Formular: C7H7NO2S
• Molecular Mass: 169.20098
• Monoisotopic Mass: 169.01974947
• SMILES: c1cc(cc(c1)[N+](=O)[O-])CS
• Canonical SMILES: SCc1cccc(c1)[N+](=O)[O-]
• InChI: InChI=1S/C7H7NO2S/c9-8(10)7-3-1-2-6(4-7)5-11/h1-4,11H,5H2
• InChIKey: MNNASYKPIIJEJF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3-nitrophenyl)methanethiol
• IUPAC Traditional name: (3-nitrophenyl)methanethiol
• Synonyms: (3-Nitrophenyl)methanethiol; (3-Nitrobenzyl)mercaptan; (3-硝基苯基)甲硫醇; (3-硝基苄基)硫醇

Database IDs

• CAS Number: 77472-39-0
• MDL Number: MFCD00024542
• PubChem SID: 162246089; 24880334
• PubChem CID: 3294432

CALCULATED PROPERTIES

• Acid pKa: 9.9304495
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.3972347
• LogD (pH = 7.4): 2.3960633
• Log P: 2.3972497
• Molar Refractivity: 46.2272 cm^3
• Polarizability: 17.092701 Å^3
• Polar Surface Area: 45.82 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Flash Point: 179.6 °F; 82 °C
• Refractive Index: n20/D 1.6070(lit.)

Safety Information

• German water hazard class: 3
• Personal Protective Equipment: Eyeshields, Gloves, half-mask respirator (US), multi-purpose combination respirator cartridge (US)

Product Information

• Purity: 97%
• Bulk Density: 1.270 g/mL
• Linear Formula: O2NC6H4CH2SH

DETAILS

Sigma Aldrich - 566942

Packaging
1 g in glass bottle