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

• ChemBase ID: 94462
• Molecular Formular: C8H5Cl2FO
• Molecular Mass: 207.0291032
• Monoisotopic Mass: 205.97014836
• SMILES: Clc1c(c(c(cc1)F)C(=O)C)Cl
• Canonical SMILES: CC(=O)c1c(F)ccc(c1Cl)Cl
• InChI: InChI=1S/C8H5Cl2FO/c1-4(12)7-6(11)3-2-5(9)8(7)10/h2-3H,1H3
• InChIKey: VHFIYTUVCUSGMN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 870704-16-8
• MDL Number: MFCD06798121
• PubChem SID: 162081116
• PubChem CID: 2779079

CALCULATED PROPERTIES

• Acid pKa: 14.684446
• 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: 17.6729 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°C/760mm
• Flash Point: 107°C°C
• Density: 1.393
• Refractive Index: 1.5110; 1.5230

Safety Information

• Storage Warning: Toxic/Harmful
• European Hazard Symbols: Irritant (Xi)
• Risk Statements: 36/37/38
• Safety Statements: 26-37-60
• 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: 97%