5-(4-chlorophenyl)-5-oxopentanoic acid

• ChemBase ID: 275924
• Molecular Formular: C11H11ClO3
• Molecular Mass: 226.65624
• Monoisotopic Mass: 226.03967189
• SMILES: C(=O)(O)CCCC(=O)c1ccc(cc1)Cl
• Canonical SMILES: O=C(c1ccc(cc1)Cl)CCCC(=O)O
• InChI: InChI=1S/C11H11ClO3/c12-9-6-4-8(5-7-9)10(13)2-1-3-11(14)15/h4-7H,1-3H2,(H,14,15)
• InChIKey: BVLILROMUFYKGH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(4-chlorophenyl)-5-oxopentanoic acid
• IUPAC Traditional name: 5-(4-chlorophenyl)-5-oxopentanoic acid
• Synonyms: 5-(4-chlorophenyl)-5-oxopentanoic acid

Database IDs

• MDL Number: MFCD01320019
• PubChem SID: 164331834
• PubChem CID: 2733716

CALCULATED PROPERTIES

• Acid pKa: 3.8306427
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.7317638
• LogD (pH = 7.4): -0.84367234
• Log P: 2.4043694
• Molar Refractivity: 56.7599 cm^3
• Polarizability: 22.021414 Å^3
• Polar Surface Area: 54.37 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 96 - 98°C
• Hydrophobicity(logP): 2.443

Product Information

• Purity: 95%