1-(3-chloro-5-fluorophenyl)ethan-1-one

• ChemBase ID: 97238
• Molecular Formular: C8H6ClFO
• Molecular Mass: 172.5840432
• Monoisotopic Mass: 172.00912071
• SMILES: O=C(c1cc(cc(c1)Cl)F)C
• Canonical SMILES: Fc1cc(Cl)cc(c1)C(=O)C
• InChI: InChI=1S/C8H6ClFO/c1-5(11)6-2-7(9)4-8(10)3-6/h2-4H,1H3
• InChIKey: BVKHCVHYQNGCSC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(3-chloro-5-fluorophenyl)ethan-1-one
• IUPAC Traditional name: 1-(3-chloro-5-fluorophenyl)ethanone
• Synonyms: 3-Chloro-5-fluoroacetophenone; 3'-Chloro-5'-fluoroacetophenone; 3'-Chloro-5'-fluoroacetophenone 97%; 3'-氯-5'-氟苯乙酮

Database IDs

• CAS Number: 842140-52-7
• MDL Number: MFCD04115834
• PubChem SID: 162083849
• PubChem CID: 2757531

CALCULATED PROPERTIES

• Acid pKa: 15.713239
• 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: 15.671394 Å^3
• Polar Surface Area: 17.07 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 51-54°C

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: 97%