5-bromo-2-(4-chlorophenyl)pentanoic acid

• ChemBase ID: 69230
• Molecular Formular: C11H12BrClO2
• Molecular Mass: 291.56878
• Monoisotopic Mass: 289.9709193
• SMILES: C(=O)(C(CCCBr)c1ccc(cc1)Cl)O
• Canonical SMILES: BrCCCC(c1ccc(cc1)Cl)C(=O)O
• InChI: InChI=1S/C11H12BrClO2/c12-7-1-2-10(11(14)15)8-3-5-9(13)6-4-8/h3-6,10H,1-2,7H2,(H,14,15)
• InChIKey: ZIXCXSPCIYPZKF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-bromo-2-(4-chlorophenyl)pentanoic acid
• IUPAC Traditional name: 5-bromo-2-(4-chlorophenyl)pentanoic acid
• Synonyms: 5-Bromo-2-(4-chlorophenyl)pentanoic acid

Database IDs

• CAS Number: 1017789-33-1
• MDL Number: MFCD09991598
• PubChem SID: 162034958
• PubChem CID: 46738171

CALCULATED PROPERTIES

• Acid pKa: 3.5714233
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.8276572
• LogD (pH = 7.4): 0.39777133
• Log P: 3.7505708
• Molar Refractivity: 63.9101 cm^3
• Polarizability: 24.718412 Å^3
• Polar Surface Area: 37.3 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95+%