3-(2-bromophenyl)butanoic acid

• ChemBase ID: 261897
• Molecular Formular: C10H11BrO2
• Molecular Mass: 243.09714
• Monoisotopic Mass: 241.99424159
• SMILES: c1(C(CC(=O)O)C)c(Br)cccc1
• Canonical SMILES: OC(=O)CC(c1ccccc1Br)C
• InChI: InChI=1S/C10H11BrO2/c1-7(6-10(12)13)8-4-2-3-5-9(8)11/h2-5,7H,6H2,1H3,(H,12,13)
• InChIKey: GOMRPAZFPUTDBB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD18380592
• PubChem SID: 164317807
• PubChem CID: 21217379

CALCULATED PROPERTIES

• Acid pKa: 3.5379188
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.1561432
• LogD (pH = 7.4): -0.25237626
• Log P: 3.1113346
• Molar Refractivity: 54.138 cm^3
• Polarizability: 21.035288 Å^3
• Polar Surface Area: 37.3 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 61 - 63°C
• Hydrophobicity(logP): 3.165

Product Information

• Purity: 95%