1-(3-chloro-4-ethoxy-5-fluorophenyl)ethan-1-one

• ChemBase ID: 296970
• Molecular Formular: C10H10ClFO2
• Molecular Mass: 216.6366032
• Monoisotopic Mass: 216.03533546
• SMILES: CCOc1c(cc(cc1Cl)C(=O)C)F
• Canonical SMILES: CCOc1c(F)cc(cc1Cl)C(=O)C
• InChI: InChI=1S/C10H10ClFO2/c1-3-14-10-8(11)4-7(6(2)13)5-9(10)12/h4-5H,3H2,1-2H3
• InChIKey: NXUGPYUMPWKWQU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(3-chloro-4-ethoxy-5-fluorophenyl)ethan-1-one
• IUPAC Traditional name: 1-(3-chloro-4-ethoxy-5-fluorophenyl)ethanone
• Synonyms: 3'-Chloro-4'-ethoxy-5'-fluoroacetophenone, JRD; 3'-氯-4'-乙氧基-5'-氟苯乙酮, JRD

Database IDs

• MDL Number: MFCD09832347
• PubChem SID: 180682501
• PubChem CID: 46737663

CALCULATED PROPERTIES

• Acid pKa: 15.930233
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.4767766
• LogD (pH = 7.4): 2.4767766
• Log P: 2.4767766
• Molar Refractivity: 52.6938 cm^3
• Polarizability: 20.067812 Å^3
• Polar Surface Area: 26.3 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• 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%