5-(4-chloro-3-fluorophenyl)-3-methyl-5-oxopentanoic acid

• ChemBase ID: 98303
• Molecular Formular: C12H12ClFO3
• Molecular Mass: 258.6732832
• Monoisotopic Mass: 258.04590014
• SMILES: Fc1cc(ccc1Cl)C(=O)CC(C)CC(=O)O
• Canonical SMILES: CC(CC(=O)c1ccc(c(c1)F)Cl)CC(=O)O
• InChI: InChI=1S/C12H12ClFO3/c1-7(5-12(16)17)4-11(15)8-2-3-9(13)10(14)6-8/h2-3,6-7H,4-5H2,1H3,(H,16,17)
• InChIKey: WRHWTVLWRUJQOX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(4-chloro-3-fluorophenyl)-3-methyl-5-oxopentanoic acid
• IUPAC Traditional name: 5-(4-chloro-3-fluorophenyl)-3-methyl-5-oxopentanoic acid
• Synonyms: 5-(4-Chloro-3-fluorophenyl)-3-methyl-5-oxovaleric acid 95%

Database IDs

• MDL Number: MFCD06201677
• PubChem SID: 162084749
• PubChem CID: 2757586

CALCULATED PROPERTIES

• Acid pKa: 3.6729155
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.0091201
• LogD (pH = 7.4): -0.48209247
• Log P: 2.8340905
• Molar Refractivity: 61.5249 cm^3
• Polarizability: 23.64041 Å^3
• Polar Surface Area: 54.37 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Irritant