1-(4-chloro-2,6-difluorophenyl)ethan-1-one

• ChemBase ID: 70716
• Molecular Formular: C8H5ClF2O
• Molecular Mass: 190.5745064
• Monoisotopic Mass: 189.9996989
• SMILES: C(=O)(C)c1c(cc(cc1F)Cl)F
• Canonical SMILES: CC(=O)c1c(F)cc(cc1F)Cl
• InChI: InChI=1S/C8H5ClF2O/c1-4(12)8-6(10)2-5(9)3-7(8)11/h2-3H,1H3
• InChIKey: VEZAUYYYYPJSKR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(4-chloro-2,6-difluorophenyl)ethan-1-one
• IUPAC Traditional name: 1-(4-chloro-2,6-difluorophenyl)ethanone
• Synonyms: 4'-Chloro-2',6'-difluoroacetophenone; 4'-Chloro-2',6'-difluoroacetophenone; 4'-氯-2',6'-二氟苯乙酮, JRD

Database IDs

• CAS Number: 1017777-45-5
• MDL Number: MFCD09832259
• PubChem SID: 162036429
• PubChem CID: 46737501

CALCULATED PROPERTIES

• Acid pKa: 14.474914
• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 2.420342
• LogD (pH = 7.4): 2.4203417
• Log P: 2.420342
• Molar Refractivity: 41.6984 cm^3
• Polarizability: 15.502419 Å^3
• Polar Surface Area: 17.07 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Refractive Index: 1.5055

Safety Information

• Storage Warning: 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+%; 97%