2-[(3-bromophenyl)methyl]butanoic acid

• ChemBase ID: 276437
• Molecular Formular: C11H13BrO2
• Molecular Mass: 257.12372
• Monoisotopic Mass: 256.00989166
• SMILES: C(=O)(C(Cc1cc(Br)ccc1)CC)O
• Canonical SMILES: CCC(C(=O)O)Cc1cccc(c1)Br
• InChI: InChI=1S/C11H13BrO2/c1-2-9(11(13)14)6-8-4-3-5-10(12)7-8/h3-5,7,9H,2,6H2,1H3,(H,13,14)
• InChIKey: YZBRDESNLISRBT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD12152858
• PubChem SID: 164332347
• PubChem CID: 54594187

CALCULATED PROPERTIES

• Acid pKa: 3.6398096
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.954931
• LogD (pH = 7.4): 0.48314077
• Log P: 3.8118703
• Molar Refractivity: 58.7649 cm^3
• Polarizability: 22.850014 Å^3
• Polar Surface Area: 37.3 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 3.604

Product Information

• Purity: 95%