1-(4-chloro-2-fluoro-5-methylphenyl)ethan-1-one

• ChemBase ID: 6655
• Molecular Formular: C9H8ClFO
• Molecular Mass: 186.6106232
• Monoisotopic Mass: 186.02477078
• SMILES: c1(c(cc(c(c1)C)Cl)F)C(=O)C
• Canonical SMILES: CC(=O)c1cc(C)c(cc1F)Cl
• InChI: InChI=1S/C9H8ClFO/c1-5-3-7(6(2)12)9(11)4-8(5)10/h3-4H,1-2H3
• InChIKey: NOYPJFRXHUSDQL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(4-chloro-2-fluoro-5-methylphenyl)ethan-1-one
• IUPAC Traditional name: 1-(4-chloro-2-fluoro-5-methylphenyl)ethanone
• Synonyms: 1-(4-Chloro-2-fluoro-5-methylphenyl)-1-ethanone; 1-(4-Chloro-2-fluoro-5-methylphenyl)ethan-1-one; 5-Acetyl-2-chloro-4-fluorotoluene; 4'-Chloro-2'-fluoro-5'-methylacetophenone

Database IDs

• CAS Number: 177211-26-6
• MDL Number: MFCD00236601
• PubChem SID: 160969962
• PubChem CID: 2736564

CALCULATED PROPERTIES

• Acid pKa: 15.278527
• 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: 17.423574 Å^3
• Polar Surface Area: 17.07 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 87 °C @ 1mm Hg

Safety Information

• Storage Warning: Harmful/Irritant; IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%