1-(6-chloro-2-fluoro-3-methylphenyl)ethan-1-one

• ChemBase ID: 7121
• Molecular Formular: C9H8ClFO
• Molecular Mass: 186.6106232
• Monoisotopic Mass: 186.02477078
• SMILES: c1cc(c(c(c1Cl)C(=O)C)F)C
• Canonical SMILES: CC(=O)c1c(Cl)ccc(c1F)C
• InChI: InChI=1S/C9H8ClFO/c1-5-3-4-7(10)8(6(2)12)9(5)11/h3-4H,1-2H3
• InChIKey: TYZFPTDLOTXWNZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(6-chloro-2-fluoro-3-methylphenyl)ethan-1-one
• IUPAC Traditional name: 1-(6-chloro-2-fluoro-3-methylphenyl)ethanone
• Synonyms: 6'-Chloro-2'-fluoro-3'-methylacetophenone; 6'-Chloro-2'-fluoro-3'-methylacetophenone; 6'-氯-2'-氟-3'-甲基苯乙酮

Database IDs

• CAS Number: 261762-78-1
• MDL Number: MFCD01631378
• PubChem SID: 160970428
• PubChem CID: 2773657

CALCULATED PROPERTIES

• Acid pKa: 14.837011
• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 2.7910614
• LogD (pH = 7.4): 2.7910614
• Log P: 2.7910614
• Molar Refractivity: 46.5232 cm^3
• Polarizability: 17.433258 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+%