4-(2,3-dichlorophenyl)-4-oxobutanoic acid

• ChemBase ID: 167092
• Molecular Formular: C10H8Cl2O3
• Molecular Mass: 247.07472
• Monoisotopic Mass: 245.98504948
• SMILES: c1cc(c(c(c1)C(=O)CCC(=O)O)Cl)Cl
• Canonical SMILES: OC(=O)CCC(=O)c1cccc(c1Cl)Cl
• InChI: InChI=1S/C10H8Cl2O3/c11-7-3-1-2-6(10(7)12)8(13)4-5-9(14)15/h1-3H,4-5H2,(H,14,15)
• InChIKey: ZDPLPJUODUTOIR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(2,3-dichlorophenyl)-4-oxobutanoic acid
• IUPAC Traditional name: 4-(2,3-dichlorophenyl)-4-oxobutanoic acid
• Synonyms: 2,3-Dichloro-γ-oxo-benzenebutanoic Acid; 3-(2,3-Dichlorobenzoyl)-propionic Acid

Database IDs

• CAS Number: 32003-41-1
• PubChem SID: 162261225
• PubChem CID: 14710988

CALCULATED PROPERTIES

• Acid pKa: 3.4084563
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.48436
• LogD (pH = 7.4): -0.8369173
• Log P: 2.5638454
• Molar Refractivity: 56.9637 cm^3
• Polarizability: 22.182205 Å^3
• Polar Surface Area: 54.37 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Dichloromethane; Ethyl Acetate; Methanol
• Apperance: Off-White Solid

DETAILS

Toronto Research Chemicals - D435595

Intermediate in the preparation of Sertraline ( (S279975) impurity.