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

• ChemBase ID: 247953
• Molecular Formular: C9H9BrO2
• Molecular Mass: 229.07056
• Monoisotopic Mass: 227.97859153
• SMILES: c1(c(cc(cc1)Br)C)CC(=O)O
• Canonical SMILES: OC(=O)Cc1ccc(cc1C)Br
• InChI: InChI=1S/C9H9BrO2/c1-6-4-8(10)3-2-7(6)5-9(11)12/h2-4H,5H2,1H3,(H,11,12)
• InChIKey: PGVPTRWRGZKMDA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(4-bromo-2-methylphenyl)acetic acid
• IUPAC Traditional name: (4-bromo-2-methylphenyl)acetic acid
• Synonyms: 2-(4-bromo-2-methylphenyl)acetic acid

Database IDs

• MDL Number: MFCD11847560
• PubChem SID: 164303863
• PubChem CID: 19026052

CALCULATED PROPERTIES

• Polarizability: 19.153637 Å^3
• Polar Surface Area: 37.3 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true
• Acid pKa: 3.3960779
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.80184406
• LogD (pH = 7.4): -0.5107356
• Log P: 2.8931682
• Molar Refractivity: 50.0296 cm^3

PROPERTIES

Physical Property

• Melting Point: 111 - 113°C
• Hydrophobicity(logP): 2.726

Product Information

• Purity: 95%