4-(3-bromophenyl)butanoic acid

• ChemBase ID: 236300
• Molecular Formular: C10H11BrO2
• Molecular Mass: 243.09714
• Monoisotopic Mass: 241.99424159
• SMILES: C(=O)(O)CCCc1cc(Br)ccc1
• Canonical SMILES: OC(=O)CCCc1cccc(c1)Br
• InChI: InChI=1S/C10H11BrO2/c11-9-5-1-3-8(7-9)4-2-6-10(12)13/h1,3,5,7H,2,4,6H2,(H,12,13)
• InChIKey: MJSLVHKDBWJPCL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(3-bromophenyl)butanoic acid
• IUPAC Traditional name: 4-(3-bromophenyl)butanoic acid
• Synonyms: 4-(3-bromophenyl)butanoic acid; Benzenebutanoic acid, 3-bromo-

Database IDs

• CAS Number: 899350-32-4
• MDL Number: MFCD06810495
• PubChem SID: 164292210
• PubChem CID: 18329455

CALCULATED PROPERTIES

• Acid pKa: 3.5948997
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.3686067
• LogD (pH = 7.4): -0.07592846
• Log P: 3.268884
• Molar Refractivity: 54.1904 cm^3
• Polarizability: 21.035053 Å^3
• Polar Surface Area: 37.3 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 3.145

Product Information

• Purity: 95%; 97%