1-(2-chloro-6-fluorophenyl)ethan-1-one

• ChemBase ID: 6730
• Molecular Formular: C8H6ClFO
• Molecular Mass: 172.5840432
• Monoisotopic Mass: 172.00912071
• SMILES: c1ccc(c(c1F)C(=O)C)Cl
• Canonical SMILES: CC(=O)c1c(F)cccc1Cl
• InChI: InChI=1S/C8H6ClFO/c1-5(11)8-6(9)3-2-4-7(8)10/h2-4H,1H3
• InChIKey: DNVGZKIRMBCQEQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(2-chloro-6-fluorophenyl)ethan-1-one
• IUPAC Traditional name: 1-(2-chloro-6-fluorophenyl)ethanone
• Synonyms: 2'-Chloro-6'-fluoroacetophenone; 1-(2-Chloro-6-fluorophenyl)ethan-1-one; 1-(2-Chloro-6-fluorophenyl)-1-oxoethane; 2'-Chloro-6'-fluoroacetophenone 97%; 2'-Chloro-6'-fluoroacetophenone; 2'-氯-6'-氟苯乙酮

Database IDs

• CAS Number: 87327-69-3
• EC Number: 000-000-0
• MDL Number: MFCD01631390
• Beilstein Number: 5862530
• PubChem SID: 160970037
• PubChem CID: 2773578

CALCULATED PROPERTIES

• Acid pKa: 14.804984
• 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: 15.685059 Å^3
• Polar Surface Area: 17.07 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Refractive Index: 1.511; 1.5110

Safety Information

• Storage Warning: IRRITANT; Irritant
• European Hazard Symbols: Irritant (Xi)
• Risk Statements: 36/38
• Safety Statements: 26-37
• TSCA Listed: false; 否
• GHS Pictograms: GHS07
• GHS Hazard statements: H315-H319
• GHS Precautionary statements: P280-P305+P351+P338-P302+P352-P321-P362-P332+P313

Product Information

• Purity: 97%