2-(3-bromophenyl)-2-methylpropanoic acid

• ChemBase ID: 268126
• Molecular Formular: C10H11BrO2
• Molecular Mass: 243.09714
• Monoisotopic Mass: 241.99424159
• SMILES: C(C(=O)O)(c1cc(Br)ccc1)(C)C
• Canonical SMILES: Brc1cccc(c1)C(C(=O)O)(C)C
• InChI: InChI=1S/C10H11BrO2/c1-10(2,9(12)13)7-4-3-5-8(11)6-7/h3-6H,1-2H3,(H,12,13)
• InChIKey: PZQVCFYGWRPVLE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(3-bromophenyl)-2-methylpropanoic acid
• IUPAC Traditional name: 2-(3-bromophenyl)-2-methylpropanoic acid
• Synonyms: 2-(3-bromophenyl)-2-methylpropanoic acid

Database IDs

• CAS Number: 81606-47-5
• MDL Number: MFCD11036929
• PubChem SID: 164324036
• PubChem CID: 12805128

CALCULATED PROPERTIES

• Acid pKa: 3.368716
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.3612891
• LogD (pH = 7.4): 0.06813465
• Log P: 3.4787474
• Molar Refractivity: 54.0639 cm^3
• Polarizability: 21.03295 Å^3
• Polar Surface Area: 37.3 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 68 - 70°C
• Hydrophobicity(logP): 2.985

Product Information

• Purity: 95%; 95+%