2-chloro-1-(3,4-difluorophenyl)ethan-1-one

• ChemBase ID: 18817
• Molecular Formular: C8H5ClF2O
• Molecular Mass: 190.5745064
• Monoisotopic Mass: 189.9996989
• SMILES: c1(cc(c(cc1)F)F)C(=O)CCl
• Canonical SMILES: ClCC(=O)c1ccc(c(c1)F)F
• InChI: InChI=1S/C8H5ClF2O/c9-4-8(12)5-1-2-6(10)7(11)3-5/h1-3H,4H2
• InChIKey: VMEDAWUIKFAFJQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-chloro-1-(3,4-difluorophenyl)ethan-1-one
• IUPAC Traditional name: 2-chloro-1-(3,4-difluorophenyl)ethanone
• Synonyms: 2-Chloro-1-(3,4-difluoro-phenyl)-ethanone; 2-Chloro-1-(3,4-difluorophenyl)ethan-1-one; 3,4-Difluorophenacyl chloride

Database IDs

• CAS Number: 51336-95-9; 51336-95-9
• MDL Number: MFCD03966888
• PubChem SID: 160982124
• PubChem CID: 2392321

CALCULATED PROPERTIES

• Acid pKa: 15.206688
• 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: 15.446443 Å^3
• Polar Surface Area: 17.07 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 37 - 39°C
• Hydrophobicity(logP): 2.012

Safety Information

• Storage Warning: Corrosive/Irritant/Lachrymatory; IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%; 97%