4-bromo-2-sulfanylbenzoic acid

• ChemBase ID: 241574
• Molecular Formular: C7H5BrO2S
• Molecular Mass: 233.0824
• Monoisotopic Mass: 231.9193624
• SMILES: c1(c(cc(cc1)Br)S)C(=O)O
• Canonical SMILES: Brc1ccc(c(c1)S)C(=O)O
• InChI: InChI=1S/C7H5BrO2S/c8-4-1-2-5(7(9)10)6(11)3-4/h1-3,11H,(H,9,10)
• InChIKey: ZHNJGPZUGQGIGC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-bromo-2-sulfanylbenzoic acid
• IUPAC Traditional name: 4-bromo-2-sulfanylbenzoic acid
• Synonyms: 4-bromo-2-sulfanylbenzoic acid

Database IDs

• MDL Number: MFCD07779496
• PubChem SID: 164297484
• PubChem CID: 16656128

CALCULATED PROPERTIES

• Acid pKa: 3.3014479
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 0.024198027
• LogD (pH = 7.4): -2.1437187
• Log P: 2.4927886
• Molar Refractivity: 48.9468 cm^3
• Polarizability: 18.629625 Å^3
• Polar Surface Area: 37.3 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 203 - 205°C
• Hydrophobicity(logP): 3.379

Product Information

• Purity: 95%