2-(4-bromo-3-methylphenyl)acetic acid

• ChemBase ID: 180310
• Molecular Formular: C9H9BrO2
• Molecular Mass: 229.07056
• Monoisotopic Mass: 227.97859153
• SMILES: C(=O)(Cc1cc(c(cc1)Br)C)O
• Canonical SMILES: OC(=O)Cc1ccc(c(c1)C)Br
• InChI: InChI=1S/C9H9BrO2/c1-6-4-7(5-9(11)12)2-3-8(6)10/h2-4H,5H2,1H3,(H,11,12)
• InChIKey: LHFFNLRLDVODNC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(4-bromo-3-methylphenyl)acetic acid
• IUPAC Traditional name: (4-bromo-3-methylphenyl)acetic acid
• Synonyms: 4-bromo-3-methylphenylacetic acid; 2-(4-Bromo-3-methylphenyl)acetic acid

Database IDs

• CAS Number: 215949-57-8
• MDL Number: MFCD02664811
• PubChem SID: 164236220
• PubChem CID: 3613522

CALCULATED PROPERTIES

• Acid pKa: 3.4012785
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.80681676
• LogD (pH = 7.4): -0.5094241
• Log P: 2.8931682
• Molar Refractivity: 50.0296 cm^3
• Polarizability: 19.154696 Å^3
• Polar Surface Area: 37.3 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%