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

• ChemBase ID: 98302
• Molecular Formular: C12H12ClFO3
• Molecular Mass: 258.6732832
• Monoisotopic Mass: 258.04590014
• SMILES: Fc1cc(cc(c1)C(=O)CC(C)CC(=O)O)Cl
• Canonical SMILES: OC(=O)CC(CC(=O)c1cc(F)cc(c1)Cl)C
• InChI: InChI=1S/C12H12ClFO3/c1-7(3-12(16)17)2-11(15)8-4-9(13)6-10(14)5-8/h4-7H,2-3H2,1H3,(H,16,17)
• InChIKey: SBEIXPYIFIYKIH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD06201676
• PubChem SID: 162084748
• PubChem CID: 2757585

CALCULATED PROPERTIES

• Log P: 2.8340905
• Molar Refractivity: 61.5249 cm^3
• Polarizability: 23.617273 Å^3
• Polar Surface Area: 54.37 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true
• Acid pKa: 3.6788592
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.0148612
• LogD (pH = 7.4): -0.4797768

PROPERTIES

Safety Information

• Storage Warning: Irritant