1-(3-chloro-2,6-difluorophenyl)ethan-1-one

• ChemBase ID: 6652
• Molecular Formular: C8H5ClF2O
• Molecular Mass: 190.5745064
• Monoisotopic Mass: 189.9996989
• SMILES: c1cc(c(c(c1F)C(=O)C)F)Cl
• Canonical SMILES: CC(=O)c1c(F)ccc(c1F)Cl
• InChI: InChI=1S/C8H5ClF2O/c1-4(12)7-6(10)3-2-5(9)8(7)11/h2-3H,1H3
• InChIKey: GZGJXQFBPXHWRR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(3-chloro-2,6-difluorophenyl)ethan-1-one
• IUPAC Traditional name: 1-(3-chloro-2,6-difluorophenyl)ethanone
• Synonyms: 3'-Chloro-2',6'-difluoroacetophenone; 3'-Chloro-2',6'-difluoroacetophenone 98%; 3'-Chloro-2',6'-difluoroacetophenone; 3'-氯-2',6'-二氟苯乙酮

Database IDs

• CAS Number: 177942-50-6
• MDL Number: MFCD01631329
• PubChem SID: 160969959
• PubChem CID: 2773505

CALCULATED PROPERTIES

• Acid pKa: 14.367771
• 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: 15.516184 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: 36/37/38
• Safety Statements: 26-37
• TSCA Listed: false; 否
• GHS Pictograms: GHS07
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305+P351+P338-P302+P352-P321-P405-P501A

Product Information

• Purity: 97+%