1-(2-chloro-4,5-difluorophenyl)ethan-1-one

• ChemBase ID: 13797
• Molecular Formular: C8H5ClF2O
• Molecular Mass: 190.5745064
• Monoisotopic Mass: 189.9996989
• SMILES: C(=O)(C)c1c(cc(c(c1)F)F)Cl
• Canonical SMILES: CC(=O)c1cc(F)c(cc1Cl)F
• InChI: InChI=1S/C8H5ClF2O/c1-4(12)5-2-7(10)8(11)3-6(5)9/h2-3H,1H3
• InChIKey: BNODNMUCMFITCS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(2-chloro-4,5-difluorophenyl)ethan-1-one
• IUPAC Traditional name: 1-(2-chloro-4,5-difluorophenyl)ethanone
• Synonyms: 2'-Chloro-4',5'-difluoroacetophenone 97%; 2'-Chloro-4',5'-difluoroacetophenone; 2'-Chloro-4',5'-difluoroacetophenone; 2'-氯-4',5'-二氟苯乙酮

Database IDs

• CAS Number: 121872-94-4
• MDL Number: MFCD00671761
• PubChem SID: 160977104
• PubChem CID: 2736489

CALCULATED PROPERTIES

• Acid pKa: 15.444573
• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 2.420342
• LogD (pH = 7.4): 2.420342
• Log P: 2.420342
• Molar Refractivity: 41.6984 cm^3
• Polarizability: 15.502892 Å^3
• Polar Surface Area: 17.07 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT; Irritant
• European Hazard Symbols: Irritant (Xi)
• Risk Statements: 36/38
• Safety Statements: 26-37
• TSCA Listed: false; 否
• GHS Pictograms: GHS07
• GHS Hazard statements: H315-H319
• GHS Precautionary statements: P280G-P305+P351+P338

Product Information

• Purity: 95%; 98%