1-(3-chloro-4-fluorophenyl)ethan-1-one

• ChemBase ID: 6705
• Molecular Formular: C8H6ClFO
• Molecular Mass: 172.5840432
• Monoisotopic Mass: 172.00912071
• SMILES: c1(ccc(cc1Cl)C(=O)C)F
• Canonical SMILES: CC(=O)c1ccc(c(c1)Cl)F
• InChI: InChI=1S/C8H6ClFO/c1-5(11)6-2-3-8(10)7(9)4-6/h2-4H,1H3
• InChIKey: PCJPESKRPOTNGU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(3-chloro-4-fluorophenyl)ethan-1-one
• IUPAC Traditional name: 1-(3-chloro-4-fluorophenyl)ethanone
• Synonyms: 3'-Chloro-4'-fluoroacetophenone; 3-Chloro-4-fluoroacetophenone; 1-(3-chloro-4-fluorophenyl)ethan-1-one; 1-(3-Chloro-4-fluorophenyl)ethan-1-one; 3'-Chloro-4'-fluoroacetophenone 99%; 3'-Chloro-4'-fluoroacetophenone; 1-(3-chloro-4-fluorophenyl)ethanone; 3'-氯-4'-氟苯乙酮

Database IDs

• CAS Number: 2923-66-2
• EC Number: 000-000-0
• MDL Number: MFCD00042203
• Beilstein Number: 3117772
• PubChem SID: 160970012
• PubChem CID: 520422

CALCULATED PROPERTIES

• Acid pKa: 16.027317
• 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: 15.692484 Å^3
• Polar Surface Area: 17.07 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 36-42°C; 40 - 42°C; 40-42°C
• Boiling Point: 126-127°C/15mm; 126-128°C/15mm
• Hydrophobicity(logP): 2.52

Safety Information

• Storage Warning: IRRITANT; Irritant
• European Hazard Symbols: Irritant (Xi)
• Risk Statements: 36/37/38
• Safety Statements: 26-37
• TSCA Listed: false; 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%; 97%