2-[(4-bromophenyl)sulfanyl]acetic acid

• ChemBase ID: 232098
• Molecular Formular: C8H7BrO2S
• Molecular Mass: 247.10898
• Monoisotopic Mass: 245.93501246
• SMILES: C(=O)(CSc1ccc(Br)cc1)O
• Canonical SMILES: OC(=O)CSc1ccc(cc1)Br
• InChI: InChI=1S/C8H7BrO2S/c9-6-1-3-7(4-2-6)12-5-8(10)11/h1-4H,5H2,(H,10,11)
• InChIKey: ZREFBQZGAVWLKX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(4-bromophenyl)sulfanyl]acetic acid
• IUPAC Traditional name: [(4-bromophenyl)sulfanyl]acetic acid
• Synonyms: (4-Bromo-phenylsulfanyl)-acetic acid

Database IDs

• CAS Number: 3406-76-6
• MDL Number: MFCD00980675
• PubChem SID: 164288008
• PubChem CID: 55676

CALCULATED PROPERTIES

• Acid pKa: 3.0588906
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.1282487
• LogD (pH = 7.4): -0.93030477
• Log P: 2.536865
• Molar Refractivity: 52.6719 cm^3
• Polarizability: 20.457256 Å^3
• Polar Surface Area: 37.3 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 117 - 119°C
• Hydrophobicity(logP): 2.803

Product Information

• Purity: 95%