2-[(4-bromo-2-methylphenyl)sulfanyl]acetic acid

• ChemBase ID: 228278
• Molecular Formular: C9H9BrO2S
• Molecular Mass: 261.13556
• Monoisotopic Mass: 259.95066253
• SMILES: S(c1c(cc(cc1)Br)C)CC(=O)O
• Canonical SMILES: OC(=O)CSc1ccc(cc1C)Br
• InChI: InChI=1S/C9H9BrO2S/c1-6-4-7(10)2-3-8(6)13-5-9(11)12/h2-4H,5H2,1H3,(H,11,12)
• InChIKey: QHBXVUSHFQLTOB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 42943-68-0
• MDL Number: MFCD00519331
• PubChem SID: 164284188
• PubChem CID: 2303937

CALCULATED PROPERTIES

• Acid pKa: 3.2382083
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.80896145
• LogD (pH = 7.4): -0.38818756
• Log P: 3.0502863
• Molar Refractivity: 57.7131 cm^3
• Polarizability: 22.196503 Å^3
• Polar Surface Area: 37.3 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 125 - 127°C
• Hydrophobicity(logP): 3.302

Product Information

• Purity: 95%