1-(3,5-dichloro-2-fluorophenyl)ethan-1-one

• ChemBase ID: 94215
• Molecular Formular: C8H5Cl2FO
• Molecular Mass: 207.0291032
• Monoisotopic Mass: 205.97014836
• SMILES: O=C(c1cc(cc(c1F)Cl)Cl)C
• Canonical SMILES: Clc1cc(Cl)c(c(c1)C(=O)C)F
• InChI: InChI=1S/C8H5Cl2FO/c1-4(12)6-2-5(9)3-7(10)8(6)11/h2-3H,1H3
• InChIKey: LVVYERCKCGWONQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(3,5-dichloro-2-fluorophenyl)ethan-1-one
• IUPAC Traditional name: 1-(3,5-dichloro-2-fluorophenyl)ethanone
• Synonyms: 3′,5′-Dichloro-2′-fluoroacetophenone; 3',5'-Dichloro-2'-fluoroacetophenone; 1-(3,5-Dichloro-2-fluorophenyl)ethanone; 3',5'-二氯-2'-氟苯乙酮

Database IDs

• CAS Number: 480438-93-5
• MDL Number: MFCD03427276
• PubChem SID: 162080870
• PubChem CID: 4397444

CALCULATED PROPERTIES

• Acid pKa: 15.008552
• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 2.8816845
• LogD (pH = 7.4): 2.8816845
• Log P: 2.8816845
• Molar Refractivity: 46.2868 cm^3
• Polarizability: 17.656918 Å^3
• Polar Surface Area: 17.07 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 230-231 °C(lit.)
• Density: 1.393 g/mL at 25 °C(lit.)
• Refractive Index: n20/D 1.5820(lit.)

Safety Information

• German water hazard class: 3
• Personal Protective Equipment: Eyeshields, Gloves

Product Information

• Purity: 97%
• Linear Formula: C6H2Cl2FC(O)CH3