3-(4-bromophenyl)pentanedioic acid

• ChemBase ID: 118356
• Molecular Formular: C11H11BrO4
• Molecular Mass: 287.10664
• Monoisotopic Mass: 285.98407083
• SMILES: C(CC(=O)O)(CC(=O)O)c1ccc(cc1)Br
• Canonical SMILES: OC(=O)CC(c1ccc(cc1)Br)CC(=O)O
• InChI: InChI=1S/C11H11BrO4/c12-9-3-1-7(2-4-9)8(5-10(13)14)6-11(15)16/h1-4,8H,5-6H2,(H,13,14)(H,15,16)
• InChIKey: ZSYRDSTUBZGDKI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(4-bromophenyl)pentanedioic acid
• IUPAC Traditional name: 3-(4-bromophenyl)pentanedioic acid
• Synonyms: 3-(4-bromophenyl)pentanedioic acid

Database IDs

• CAS Number: 1141-24-8
• MDL Number: MFCD09032971
• PubChem SID: 162089908
• PubChem CID: 10684683

CALCULATED PROPERTIES

• Acid pKa: 3.0910285
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -1.8694607
• LogD (pH = 7.4): -4.534132
• Log P: 2.2356615
• Molar Refractivity: 60.4044 cm^3
• Polarizability: 23.55947 Å^3
• Polar Surface Area: 74.6 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 2.007

Product Information

• Purity: 95+%