4-(2-bromophenyl)butanoic acid

• ChemBase ID: 240239
• Molecular Formular: C10H11BrO2
• Molecular Mass: 243.09714
• Monoisotopic Mass: 241.99424159
• SMILES: C(=O)(O)CCCc1c(Br)cccc1
• Canonical SMILES: OC(=O)CCCc1ccccc1Br
• InChI: InChI=1S/C10H11BrO2/c11-9-6-2-1-4-8(9)5-3-7-10(12)13/h1-2,4,6H,3,5,7H2,(H,12,13)
• InChIKey: GUSZDDKXBDHOLW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD06810496
• PubChem SID: 164296149
• PubChem CID: 13330230

CALCULATED PROPERTIES

• Acid pKa: 3.5761495
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.3505263
• LogD (pH = 7.4): -0.0823304
• Log P: 3.268884
• Molar Refractivity: 54.1904 cm^3
• Polarizability: 21.035728 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%