2-nitrobenzene-1-thiol

• ChemBase ID: 91143
• Molecular Formular: C6H5NO2S
• Molecular Mass: 155.1744
• Monoisotopic Mass: 155.00409941
• SMILES: Sc1c(cccc1)[N+](=O)[O-]
• Canonical SMILES: [O-][N+](=O)c1ccccc1S
• InChI: InChI=1S/C6H5NO2S/c8-7(9)5-3-1-2-4-6(5)10/h1-4,10H
• InChIKey: JKIFPWHZEZQCQA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-nitrobenzene-1-thiol
• IUPAC Traditional name: 2-nitrobenzenethiol
• Synonyms: 2-Nitrobenzenethiol; 2-Sulphanylnitrobenzene; 2-Thionitrobenzene; 2-Nitrothiophenol 98%

Database IDs

• CAS Number: 4875-10-9
• MDL Number: MFCD00797853
• PubChem SID: 162077847
• PubChem CID: 21002

CALCULATED PROPERTIES

• Acid pKa: 5.029791
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.45513
• LogD (pH = 7.4): 0.62514514
• Log P: 2.0064373
• Molar Refractivity: 41.3925 cm^3
• Polarizability: 15.25681 Å^3
• Polar Surface Area: 45.82 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Irritant/Store under Argon