2-(3-bromophenyl)butanedioic acid

• ChemBase ID: 16016
• Molecular Formular: C10H9BrO4
• Molecular Mass: 273.08006
• Monoisotopic Mass: 271.96842077
• SMILES: C(=O)(C(CC(=O)O)c1cc(ccc1)Br)O
• Canonical SMILES: OC(=O)CC(c1cccc(c1)Br)C(=O)O
• InChI: InChI=1S/C10H9BrO4/c11-7-3-1-2-6(4-7)8(10(14)15)5-9(12)13/h1-4,8H,5H2,(H,12,13)(H,14,15)
• InChIKey: JRITXMRVPIRIAY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(3-bromophenyl)butanedioic acid
• IUPAC Traditional name: 2-(3-bromophenyl)butanedioic acid
• Synonyms: (3-Bromophenyl)succinic acid; 2-(3-Bromo-phenyl)-succinic acid

Database IDs

• CAS Number: 69006-89-9
• MDL Number: MFCD06656574
• PubChem SID: 160979323
• PubChem CID: 12436933

CALCULATED PROPERTIES

• Acid pKa: 3.087539
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -1.2256273
• LogD (pH = 7.4): -4.093638
• Log P: 2.04706
• Molar Refractivity: 55.8293 cm^3
• Polarizability: 21.760206 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: 97%; 98%