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

• ChemBase ID: 248745
• Molecular Formular: C10H9BrO4
• Molecular Mass: 273.08006
• Monoisotopic Mass: 271.96842077
• SMILES: C(Cc1c(Br)cccc1)(C(=O)O)C(=O)O
• Canonical SMILES: OC(=O)C(C(=O)O)Cc1ccccc1Br
• InChI: InChI=1S/C10H9BrO4/c11-8-4-2-1-3-6(8)5-7(9(12)13)10(14)15/h1-4,7H,5H2,(H,12,13)(H,14,15)
• InChIKey: VCSBDMWPFZZEHM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD03003303
• PubChem SID: 164304655
• PubChem CID: 10612275

CALCULATED PROPERTIES

• Acid pKa: 2.2733738
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -1.1412543
• LogD (pH = 7.4): -3.367018
• Log P: 2.5589943
• Molar Refractivity: 55.8811 cm^3
• Polarizability: 21.762434 Å^3
• Polar Surface Area: 74.6 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.878

Product Information

• Purity: 95%