4-(3-chloro-5-fluorophenyl)-4-oxobutanoic acid

• ChemBase ID: 98305
• Molecular Formular: C10H8ClFO3
• Molecular Mass: 230.6201232
• Monoisotopic Mass: 230.01460002
• SMILES: Fc1cc(cc(c1)Cl)C(=O)CCC(=O)O
• Canonical SMILES: OC(=O)CCC(=O)c1cc(F)cc(c1)Cl
• InChI: InChI=1S/C10H8ClFO3/c11-7-3-6(4-8(12)5-7)9(13)1-2-10(14)15/h3-5H,1-2H2,(H,14,15)
• InChIKey: TYZQVKLGTNMCBN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(3-chloro-5-fluorophenyl)-4-oxobutanoic acid
• IUPAC Traditional name: 4-(3-chloro-5-fluorophenyl)-4-oxobutanoic acid
• Synonyms: 4-(3-Chloro-5-fluorophenyl)-4-oxobutyric acid 95%

Database IDs

• MDL Number: MFCD06201695
• PubChem SID: 162084751
• PubChem CID: 2757589

CALCULATED PROPERTIES

• Acid pKa: 3.3691194
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.014570648
• LogD (pH = 7.4): -1.3080134
• Log P: 2.1025026
• Molar Refractivity: 52.3753 cm^3
• Polarizability: 19.99008 Å^3
• Polar Surface Area: 54.37 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Irritant