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

• ChemBase ID: 291975
• Molecular Formular: C10H8Cl2O3
• Molecular Mass: 247.07472
• Monoisotopic Mass: 245.98504948
• SMILES: O=C(O)CCC(=O)c1ccc(Cl)c(Cl)c1
• Canonical SMILES: OC(=O)CCC(=O)c1ccc(c(c1)Cl)Cl
• InChI: InChI=1S/C10H8Cl2O3/c11-7-2-1-6(5-8(7)12)9(13)3-4-10(14)15/h1-2,5H,3-4H2,(H,14,15)
• InChIKey: DPCXOOJTAKKWIC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(3,4-dichlorophenyl)-4-oxobutanoic acid
• IUPAC Traditional name: 4-(3,4-dichlorophenyl)-4-oxobutanoic acid
• Synonyms: 4-(3,4-Dichlorophenyl)-4-oxobutanoic acid

Database IDs

• CAS Number: 50597-19-8
• MDL Number: MFCD01464149
• PubChem SID: 180677506
• PubChem CID: 289763

CALCULATED PROPERTIES

• Acid pKa: 3.3962266
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.47266352
• LogD (pH = 7.4): -0.84002095
• Log P: 2.5638454
• Molar Refractivity: 56.9637 cm^3
• Polarizability: 22.171753 Å^3
• Polar Surface Area: 54.37 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%; 97%