2-(4-bromophenyl)butanedioic acid

• ChemBase ID: 16017
• Molecular Formular: C10H9BrO4
• Molecular Mass: 273.08006
• Monoisotopic Mass: 271.96842077
• SMILES: C(=O)(C(CC(=O)O)c1ccc(cc1)Br)O
• Canonical SMILES: OC(=O)C(c1ccc(cc1)Br)CC(=O)O
• InChI: InChI=1S/C10H9BrO4/c11-7-3-1-6(2-4-7)8(10(14)15)5-9(12)13/h1-4,8H,5H2,(H,12,13)(H,14,15)
• InChIKey: OVOOMMVRUQGTIQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(4-bromophenyl)butanedioic acid
• IUPAC Traditional name: 2-(4-bromophenyl)butanedioic acid
• Synonyms: (4-Bromophenyl)succinic acid

Database IDs

• CAS Number: 71471-40-4
• MDL Number: MFCD06656575
• PubChem SID: 160979324
• PubChem CID: 13207314

CALCULATED PROPERTIES

• Acid pKa: 3.1111689
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -1.1879252
• LogD (pH = 7.4): -4.0746903
• Log P: 2.04706
• Molar Refractivity: 55.8293 cm^3
• Polarizability: 21.760181 Å^3
• Polar Surface Area: 74.6 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 98%