1-(2-chloro-4-fluorophenyl)propan-2-one

• ChemBase ID: 100663
• Molecular Formular: C9H8ClFO
• Molecular Mass: 186.6106232
• Monoisotopic Mass: 186.02477078
• SMILES: O=C(Cc1c(cc(cc1)F)Cl)C
• Canonical SMILES: CC(=O)Cc1ccc(cc1Cl)F
• InChI: InChI=1S/C9H8ClFO/c1-6(12)4-7-2-3-8(11)5-9(7)10/h2-3,5H,4H2,1H3
• InChIKey: CDQMKCMBGINRCD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(2-chloro-4-fluorophenyl)propan-2-one
• IUPAC Traditional name: 1-(2-chloro-4-fluorophenyl)propan-2-one
• Synonyms: 1-(2-Chloro-4-fluorophenyl)propan-2-one; 1-(2-Chloro-4-fluorophenyl)-2-oxopropane; 2-Chloro-4-fluorophenylacetone 96%

Database IDs

• CAS Number: 845781-18-2
• MDL Number: MFCD04117991
• PubChem SID: 162086985
• PubChem CID: 2757564

CALCULATED PROPERTIES

• Acid pKa: 14.403954
• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 2.6873662
• LogD (pH = 7.4): 2.6873662
• Log P: 2.6873662
• Molar Refractivity: 45.9379 cm^3
• Polarizability: 17.511358 Å^3
• Polar Surface Area: 17.07 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Irritant