1-(3,6-dichloro-2-fluorophenyl)ethan-1-one

• ChemBase ID: 296849
• Molecular Formular: C8H5Cl2FO
• Molecular Mass: 207.0291032
• Monoisotopic Mass: 205.97014836
• SMILES: CC(=O)c1c(ccc(c1F)Cl)Cl
• Canonical SMILES: Clc1ccc(c(c1F)C(=O)C)Cl
• InChI: InChI=1S/C8H5Cl2FO/c1-4(12)7-5(9)2-3-6(10)8(7)11/h2-3H,1H3
• InChIKey: KIPVBHCZTSPODV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(3,6-dichloro-2-fluorophenyl)ethan-1-one
• IUPAC Traditional name: 1-(3,6-dichloro-2-fluorophenyl)ethanone
• Synonyms: 3',6'-Dichloro-2'-fluoroacetophenone; 3',6'-二氯-2'-氟苯乙酮, JRD

Database IDs

• MDL Number: MFCD09025392
• PubChem SID: 180682380
• PubChem CID: 46737559

CALCULATED PROPERTIES

• Acid pKa: 14.678629
• 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: 17.67035 Å^3
• Polar Surface Area: 17.07 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Refractive Index: 1.5325

Safety Information

• European Hazard Symbols: Irritant (Xi)
• Risk Statements: 36/38
• Safety Statements: 26-37
• TSCA Listed: 否
• GHS Pictograms: GHS07
• GHS Hazard statements: H315-H319
• GHS Precautionary statements: P280G-P305+P351+P338

Product Information

• Purity: 97%