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

• ChemBase ID: 7396
• Molecular Formular: C9H8ClFO
• Molecular Mass: 186.6106232
• Monoisotopic Mass: 186.02477078
• SMILES: C(=O)(c1ccc(cc1)F)C(C)Cl
• Canonical SMILES: CC(C(=O)c1ccc(cc1)F)Cl
• InChI: InChI=1S/C9H8ClFO/c1-6(10)9(12)7-2-4-8(11)5-3-7/h2-6H,1H3
• InChIKey: AGQLOTJUTCKLOE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-chloro-1-(4-fluorophenyl)propan-1-one
• IUPAC Traditional name: 2-chloro-1-(4-fluorophenyl)propan-1-one
• Synonyms: 2-Chloro-1-(4-fluorophenyl)-1-propanone; 2-Chloro-4'-fluoropropiophenone 98%; 2-Chloro-4'-fluoropropiophenone

Database IDs

• CAS Number: 81112-09-6
• MDL Number: MFCD00060275
• PubChem SID: 160970703
• PubChem CID: 144937

CALCULATED PROPERTIES

• Acid pKa: 15.798193
• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 2.7797034
• LogD (pH = 7.4): 2.7797034
• Log P: 2.7797034
• Molar Refractivity: 45.9243 cm^3
• Polarizability: 17.444494 Å^3
• Polar Surface Area: 17.07 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Chloroform; Ethyl Acetate
• Apperance: Colourless Oil
• Boiling Point: 71°C/1mm
• Density: 1.24

Safety Information

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

Product Information

• Purity: 98%