4-bromo-2-nitrobenzene-1-thiol

• ChemBase ID: 286578
• Molecular Formular: C6H4BrNO2S
• Molecular Mass: 234.07046
• Monoisotopic Mass: 232.91461137
• SMILES: [N+](=O)(c1cc(ccc1S)Br)[O-]
• Canonical SMILES: Brc1ccc(c(c1)[N+](=O)[O-])S
• InChI: InChI=1S/C6H4BrNO2S/c7-4-1-2-6(11)5(3-4)8(9)10/h1-3,11H
• InChIKey: AJQYWSYQGXVQBM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-bromo-2-nitrobenzene-1-thiol
• IUPAC Traditional name: 4-bromo-2-nitrobenzenethiol
• Synonyms: 4-bromo-2-nitrobenzene-1-thiol

Database IDs

• MDL Number: MFCD14652161
• PubChem SID: 180672109
• PubChem CID: 21980019

CALCULATED PROPERTIES

• Acid pKa: 4.5919514
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.9315664
• LogD (pH = 7.4): 1.3659395
• Log P: 2.7751899
• Molar Refractivity: 49.0153 cm^3
• Polarizability: 18.219496 Å^3
• Polar Surface Area: 45.82 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 123 - 125°C
• Hydrophobicity(logP): 3.49

Product Information

• Purity: 95%