methyl 2-chloro-4,4-difluoro-3-oxobutanoate

• ChemBase ID: 243020
• Molecular Formular: C5H5ClF2O3
• Molecular Mass: 186.5412064
• Monoisotopic Mass: 185.98952814
• SMILES: C(=O)(C(C(=O)OC)Cl)C(F)F
• Canonical SMILES: COC(=O)C(C(=O)C(F)F)Cl
• InChI: InChI=1S/C5H5ClF2O3/c1-11-5(10)2(6)3(9)4(7)8/h2,4H,1H3
• InChIKey: PMCQGVURVYCFBU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 2-chloro-4,4-difluoro-3-oxobutanoate
• IUPAC Traditional name: methyl 2-chloro-4,4-difluoro-3-oxobutanoate
• Synonyms: methyl 2-chloro-4,4-difluoro-3-oxobutanoate

Database IDs

• MDL Number: MFCD20622360
• PubChem SID: 164298930
• PubChem CID: 13280809

CALCULATED PROPERTIES

• Acid pKa: 7.382499
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.4261928
• LogD (pH = 7.4): 1.1223719
• Log P: 1.1985097
• Molar Refractivity: 31.836 cm^3
• Polarizability: 12.679624 Å^3
• Polar Surface Area: 43.37 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.613

Product Information

• Purity: 95%