2-[(2-bromophenyl)methyl]butanoic acid

• ChemBase ID: 237713
• Molecular Formular: C11H13BrO2
• Molecular Mass: 257.12372
• Monoisotopic Mass: 256.00989166
• SMILES: C(=O)(C(Cc1c(Br)cccc1)CC)O
• Canonical SMILES: CCC(C(=O)O)Cc1ccccc1Br
• InChI: InChI=1S/C11H13BrO2/c1-2-8(11(13)14)7-9-5-3-4-6-10(9)12/h3-6,8H,2,7H2,1H3,(H,13,14)
• InChIKey: OVAGFYDXXAKLHT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(2-bromophenyl)methyl]butanoic acid
• IUPAC Traditional name: 2-[(2-bromophenyl)methyl]butanoic acid
• Synonyms: 2-[(2-bromophenyl)methyl]butanoic acid

Database IDs

• MDL Number: MFCD12152877
• PubChem SID: 164293623
• PubChem CID: 19042288

CALCULATED PROPERTIES

• Acid pKa: 3.6151485
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.9311279
• LogD (pH = 7.4): 0.4741772
• Log P: 3.8118703
• Molar Refractivity: 58.7649 cm^3
• Polarizability: 22.850697 Å^3
• Polar Surface Area: 37.3 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 67 - 69°C
• Hydrophobicity(logP): 3.604

Product Information

• Purity: 95%