2-(2-bromophenyl)butanedioic acid

• ChemBase ID: 798052
• Molecular Formular: C10H9BrO4
• Molecular Mass: 273.08006
• Monoisotopic Mass: 271.96842077
• SMILES: OC(=O)C(CC(=O)O)c1c(cccc1)Br
• Canonical SMILES: OC(=O)CC(c1ccccc1Br)C(=O)O
• InChI: InChI=1S/C10H9BrO4/c11-8-4-2-1-3-6(8)7(10(14)15)5-9(12)13/h1-4,7H,5H2,(H,12,13)(H,14,15)
• InChIKey: ZYVUHPNGZXZEFZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(2-bromophenyl)butanedioic acid
• IUPAC Traditional name: 2-(2-bromophenyl)butanedioic acid
• Synonyms: 2-(2-Bromo-phenyl)-succinic acid

Database IDs

• CAS Number: 20608-82-6

CALCULATED PROPERTIES

• Acid pKa: 3.0531783
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -1.2792243
• LogD (pH = 7.4): -4.119533
• Log P: 2.04706
• Molar Refractivity: 55.8293 cm^3
• Polarizability: 21.760914 Å^3
• Polar Surface Area: 74.6 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 97%