2-(4-bromophenyl)propanoic acid

• ChemBase ID: 282875
• Molecular Formular: C9H9BrO2
• Molecular Mass: 229.07056
• Monoisotopic Mass: 227.97859153
• SMILES: C(=O)(C(c1ccc(cc1)Br)C)O
• Canonical SMILES: CC(c1ccc(cc1)Br)C(=O)O
• InChI: InChI=1S/C9H9BrO2/c1-6(9(11)12)7-2-4-8(10)5-3-7/h2-6H,1H3,(H,11,12)
• InChIKey: PFDBEACWLCHWRZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(4-bromophenyl)propanoic acid
• IUPAC Traditional name: 2-(4-bromophenyl)propanoic acid
• Synonyms: 2-(4-bromophenyl)propanoic acid

Database IDs

• MDL Number: MFCD11036868
• PubChem SID: 180668406
• PubChem CID: 521441

CALCULATED PROPERTIES

• Acid pKa: 3.30755
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.7470452
• LogD (pH = 7.4): -0.5017578
• Log P: 2.922733
• Molar Refractivity: 49.5629 cm^3
• Polarizability: 19.222773 Å^3
• Polar Surface Area: 37.3 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 54 - 56°C
• Hydrophobicity(logP): 2.586

Product Information

• Purity: 95%