1-(2-chloro-4-fluorophenyl)ethan-1-one

• ChemBase ID: 94442
• Molecular Formular: C8H6ClFO
• Molecular Mass: 172.5840432
• Monoisotopic Mass: 172.00912071
• SMILES: Fc1cc(c(cc1)C(=O)C)Cl
• Canonical SMILES: Fc1ccc(c(c1)Cl)C(=O)C
• InChI: InChI=1S/C8H6ClFO/c1-5(11)7-3-2-6(10)4-8(7)9/h2-4H,1H3
• InChIKey: CSEMGLVHVZRXQF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(2-chloro-4-fluorophenyl)ethan-1-one
• IUPAC Traditional name: 1-(2-chloro-4-fluorophenyl)ethanone
• Synonyms: 1-(2-Chloro-4-fluorophenyl)ethan-1-one; 2'-Chloro-4'-fluoroacetophenone 98%; 2'-Chloro-4'-fluoroacetophenone; 1-(2-chloro-4-fluorophenyl)ethanone; 2'-氯-4'-氟苯乙酮

Database IDs

• CAS Number: 700-35-6
• EC Number: 000-000-0
• MDL Number: MFCD00042202
• Beilstein Number: 2249796
• PubChem SID: 162081096
• PubChem CID: 2736507

CALCULATED PROPERTIES

• Acid pKa: 15.663634
• 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: 15.68392 Å^3
• Polar Surface Area: 17.07 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 110°C/19mm; 110°C/19mm
• Refractive Index: 1.525; 1.5255
• Hydrophobicity(logP): 2.279

Safety Information

• Storage Warning: Irritant
• 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%; 98%; 98+%