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

• ChemBase ID: 98308
• Molecular Formular: C11H10ClFO3
• Molecular Mass: 244.6467032
• Monoisotopic Mass: 244.03025008
• SMILES: Clc1c(ccc(c1)C(=O)CCCC(=O)O)F
• Canonical SMILES: OC(=O)CCCC(=O)c1ccc(c(c1)Cl)F
• InChI: InChI=1S/C11H10ClFO3/c12-8-6-7(4-5-9(8)13)10(14)2-1-3-11(15)16/h4-6H,1-3H2,(H,15,16)
• InChIKey: PMVIWNOQXCRBGZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD06201690
• PubChem SID: 162084754
• PubChem CID: 2757591

CALCULATED PROPERTIES

• Acid pKa: 3.5280578
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.5823871
• LogD (pH = 7.4): -0.8197435
• Log P: 2.5470715
• Molar Refractivity: 56.9763 cm^3
• Polarizability: 21.822351 Å^3
• Polar Surface Area: 54.37 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Irritant