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

• ChemBase ID: 285316
• Molecular Formular: C16H14Br2O2
• Molecular Mass: 398.08916
• Monoisotopic Mass: 395.93605369
• SMILES: C(C(=O)O)(Cc1c(Br)cccc1)Cc1c(Br)cccc1
• Canonical SMILES: OC(=O)C(Cc1ccccc1Br)Cc1ccccc1Br
• InChI: InChI=1S/C16H14Br2O2/c17-14-7-3-1-5-11(14)9-13(16(19)20)10-12-6-2-4-8-15(12)18/h1-8,13H,9-10H2,(H,19,20)
• InChIKey: FAZQZUMWPVGWEC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD20731233
• PubChem SID: 180670847
• PubChem CID: 12226094

CALCULATED PROPERTIES

• Acid pKa: 3.0766938
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 3.3222303
• LogD (pH = 7.4): 2.2496789
• Log P: 5.714427
• Molar Refractivity: 86.4827 cm^3
• Polarizability: 33.42677 Å^3
• Polar Surface Area: 37.3 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Melting Point: 145 - 147°C
• Hydrophobicity(logP): 5.356

Product Information

• Purity: 95%