2-chloro-1-(2,3-difluorophenyl)ethan-1-one

• ChemBase ID: 797564
• Molecular Formular: C8H5ClF2O
• Molecular Mass: 190.5745064
• Monoisotopic Mass: 189.9996989
• SMILES: C(=O)(CCl)c1c(c(ccc1)F)F
• Canonical SMILES: Fc1c(cccc1F)C(=O)CCl
• InChI: InChI=1S/C8H5ClF2O/c9-4-7(12)5-2-1-3-6(10)8(5)11/h1-3H,4H2
• InChIKey: MDIRNNQCNIDIIJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-chloro-1-(2,3-difluorophenyl)ethan-1-one
• IUPAC Traditional name: 2-chloro-1-(2,3-difluorophenyl)ethanone
• Synonyms: 2-chloro-1-(2,3-difluorophenyl)ethanone

Database IDs

• CAS Number: 929249-82-1

CALCULATED PROPERTIES

• Acid pKa: 14.3472395
• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 2.353641
• LogD (pH = 7.4): 2.353641
• Log P: 2.353641
• Molar Refractivity: 41.6468 cm^3
• Polarizability: 15.448414 Å^3
• Polar Surface Area: 17.07 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 97%