1-(3-chloro-5-fluoro-4-methoxyphenyl)ethan-1-one

• ChemBase ID: 296259
• Molecular Formular: C9H8ClFO2
• Molecular Mass: 202.6100232
• Monoisotopic Mass: 202.0196854
• SMILES: CC(=O)c1cc(c(c(c1)Cl)OC)F
• Canonical SMILES: COc1c(F)cc(cc1Cl)C(=O)C
• InChI: InChI=1S/C9H8ClFO2/c1-5(12)6-3-7(10)9(13-2)8(11)4-6/h3-4H,1-2H3
• InChIKey: NRCCXQQIBNFBRT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(3-chloro-5-fluoro-4-methoxyphenyl)ethan-1-one
• IUPAC Traditional name: 1-(3-chloro-5-fluoro-4-methoxyphenyl)ethanone
• Synonyms: 3'-Chloro-5'-fluoro-4'-methoxyacetophenone; 3'-氯-5'-氟-4'-甲氧基苯乙酮

Database IDs

• CAS Number: 886497-19-4
• MDL Number: MFCD04115862
• PubChem SID: 180681790
• PubChem CID: 3822208

CALCULATED PROPERTIES

• Acid pKa: 15.93315
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.1199687
• LogD (pH = 7.4): 2.1199687
• Log P: 2.1199687
• Molar Refractivity: 47.9452 cm^3
• Polarizability: 18.249031 Å^3
• Polar Surface Area: 26.3 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Refractive Index: 1.5375

Safety Information

• European Hazard Symbols: Irritant (Xi)
• Risk Statements: 36/37/38
• Safety Statements: 26-37
• TSCA Listed: 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%