4-bromo-3-nitrobenzene-1-thiol

• ChemBase ID: 58459
• Molecular Formular: C6H4BrNO2S
• Molecular Mass: 234.07046
• Monoisotopic Mass: 232.91461137
• SMILES: c1cc(c(cc1S)[N+](=O)[O-])Br
• Canonical SMILES: Sc1ccc(c(c1)[N+](=O)[O-])Br
• InChI: InChI=1S/C6H4BrNO2S/c7-5-2-1-4(11)3-6(5)8(9)10/h1-3,11H
• InChIKey: ISRPRXLDLXKKDM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-bromo-3-nitrobenzene-1-thiol
• IUPAC Traditional name: 4-bromo-3-nitrobenzenethiol
• Synonyms: 4-Bromo-3-nitrobenzenethiol

Database IDs

• MDL Number: MFCD03428542
• PubChem SID: 162063222
• PubChem CID: 46318338

CALCULATED PROPERTIES

• Acid pKa: 4.7482333
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.0359688
• LogD (pH = 7.4): 1.373081
• Log P: 2.7751899
• Molar Refractivity: 49.0153 cm^3
• Polarizability: 18.21783 Å^3
• Polar Surface Area: 45.82 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false