1-(4-chloro-3-fluorophenyl)ethan-1-one

• ChemBase ID: 180088
• Molecular Formular: C8H6ClFO
• Molecular Mass: 172.5840432
• Monoisotopic Mass: 172.00912071
• SMILES: C(=O)(C)c1cc(c(cc1)Cl)F
• Canonical SMILES: CC(=O)c1ccc(c(c1)F)Cl
• InChI: InChI=1S/C8H6ClFO/c1-5(11)6-2-3-7(9)8(10)4-6/h2-4H,1H3
• InChIKey: ATZHNDSADJDUPJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(4-chloro-3-fluorophenyl)ethan-1-one
• IUPAC Traditional name: 1-(4-chloro-3-fluorophenyl)ethanone
• Synonyms: 4'-Chloro-3'-fluoroacetophenone; 4'-Chloro-3'-fluoroacetophenone; 1-(4-chloro-3-fluorophenyl)ethan-1-one; 4'-氯-3'-氟苯乙酮

Database IDs

• CAS Number: 151945-84-5
• EC Number: None
• MDL Number: MFCD04115858
• PubChem SID: 164235998
• PubChem CID: 3822077

CALCULATED PROPERTIES

• Acid pKa: 15.86959
• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 2.2776399
• LogD (pH = 7.4): 2.2776399
• Log P: 2.2776399
• Molar Refractivity: 41.482 cm^3
• Polarizability: 15.694598 Å^3
• Polar Surface Area: 17.07 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 39 - 41°C
• Hydrophobicity(logP): 2.539

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: 95%; 97%