5-(3,4-dichlorophenyl)-5-oxopentanoic acid

• ChemBase ID: 242865
• Molecular Formular: C11H10Cl2O3
• Molecular Mass: 261.1013
• Monoisotopic Mass: 260.00069954
• SMILES: c1(cc(c(cc1)Cl)Cl)C(=O)CCCC(=O)O
• Canonical SMILES: OC(=O)CCCC(=O)c1ccc(c(c1)Cl)Cl
• InChI: InChI=1S/C11H10Cl2O3/c12-8-5-4-7(6-9(8)13)10(14)2-1-3-11(15)16/h4-6H,1-3H2,(H,15,16)
• InChIKey: XDNXUPLVNCSNBM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(3,4-dichlorophenyl)-5-oxopentanoic acid
• IUPAC Traditional name: 5-(3,4-dichlorophenyl)-5-oxopentanoic acid
• Synonyms: 5-(3,4-dichlorophenyl)-5-oxopentanoic acid

Database IDs

• MDL Number: MFCD02260868
• PubChem SID: 164298775
• PubChem CID: 2758181

CALCULATED PROPERTIES

• Acid pKa: 3.5579944
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.0725591
• LogD (pH = 7.4): -0.34882694
• Log P: 3.008414
• Molar Refractivity: 61.5647 cm^3
• Polarizability: 23.9908 Å^3
• Polar Surface Area: 54.37 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 140 - 142°C
• Hydrophobicity(logP): 3.062

Product Information

• Purity: 95%