2-(5-bromo-2-methylphenyl)acetic acid

• ChemBase ID: 294819
• Molecular Formular: C9H9BrO2
• Molecular Mass: 229.07056
• Monoisotopic Mass: 227.97859153
• SMILES: O=C(O)Cc1cc(Br)ccc1C
• Canonical SMILES: Cc1ccc(cc1CC(=O)O)Br
• InChI: InChI=1S/C9H9BrO2/c1-6-2-3-8(10)4-7(6)5-9(11)12/h2-4H,5H2,1H3,(H,11,12)
• InChIKey: KZGAACARPAMSTO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(5-bromo-2-methylphenyl)acetic acid
• IUPAC Traditional name: (5-bromo-2-methylphenyl)acetic acid
• Synonyms: 2-(5-Bromo-2-methylphenyl)acetic acid

Database IDs

• CAS Number: 854646-94-9
• MDL Number: MFCD1184N/A27N/A
• PubChem SID: 180680350
• PubChem CID: 51063743

CALCULATED PROPERTIES

• Polarizability: 19.153538 Å^3
• Polar Surface Area: 37.3 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true
• Acid pKa: 3.370801
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.77769953
• LogD (pH = 7.4): -0.5169445
• Log P: 2.8931682
• Molar Refractivity: 50.0296 cm^3

PROPERTIES

Product Information

• Purity: 95+%