4-(3-chloro-4-fluorophenyl)-4-oxobutanoic acid

• ChemBase ID: 98304
• Molecular Formular: C10H8ClFO3
• Molecular Mass: 230.6201232
• Monoisotopic Mass: 230.01460002
• SMILES: Fc1c(cc(cc1)C(=O)CCC(=O)O)Cl
• Canonical SMILES: OC(=O)CCC(=O)c1ccc(c(c1)Cl)F
• InChI: InChI=1S/C10H8ClFO3/c11-7-5-6(1-2-8(7)12)9(13)3-4-10(14)15/h1-2,5H,3-4H2,(H,14,15)
• InChIKey: HEGKPWCFQKZTBW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(3-chloro-4-fluorophenyl)-4-oxobutanoic acid
• IUPAC Traditional name: 4-(3-chloro-4-fluorophenyl)-4-oxobutanoic acid
• Synonyms: 4-(3-Chloro-4-fluorophenyl)-4-oxobutyric acid 95%

Database IDs

• MDL Number: MFCD06201689
• PubChem SID: 162084750
• PubChem CID: 2757588

CALCULATED PROPERTIES

• Acid pKa: 3.3594296
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.023813851
• LogD (pH = 7.4): -1.3103151
• Log P: 2.1025026
• Molar Refractivity: 52.3753 cm^3
• Polarizability: 20.010643 Å^3
• Polar Surface Area: 54.37 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Irritant