2-bromo-3-phenylpropanoic acid

• ChemBase ID: 246788
• Molecular Formular: C9H9BrO2
• Molecular Mass: 229.07056
• Monoisotopic Mass: 227.97859153
• SMILES: C(=O)(C(Cc1ccccc1)Br)O
• Canonical SMILES: BrC(C(=O)O)Cc1ccccc1
• InChI: InChI=1S/C9H9BrO2/c10-8(9(11)12)6-7-4-2-1-3-5-7/h1-5,8H,6H2,(H,11,12)
• InChIKey: WDRSCFNERFONKU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-bromo-3-phenylpropanoic acid
• IUPAC Traditional name: 2-bromo-3-phenylpropanoic acid
• Synonyms: 2-bromo-3-phenylpropanoic acid

Database IDs

• MDL Number: MFCD00461796
• PubChem SID: 164302698
• PubChem CID: 167544

CALCULATED PROPERTIES

• Acid pKa: 3.3219304
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.5625606
• LogD (pH = 7.4): -0.6967789
• Log P: 2.7245839
• Molar Refractivity: 49.4933 cm^3
• Polarizability: 19.141525 Å^3
• Polar Surface Area: 37.3 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.156

Product Information

• Purity: 95%