1-[3-chloro-4-(trifluoromethoxy)phenyl]ethan-1-one

• ChemBase ID: 291841
• Molecular Formular: C9H6ClF3O2
• Molecular Mass: 238.5909496
• Monoisotopic Mass: 238.00084177
• SMILES: CC(=O)c1cc(Cl)c(OC(F)(F)F)cc1
• Canonical SMILES: Clc1cc(ccc1OC(F)(F)F)C(=O)C
• InChI: InChI=1S/C9H6ClF3O2/c1-5(14)6-2-3-8(7(10)4-6)15-9(11,12)13/h2-4H,1H3
• InChIKey: BUSQQCHYIYPNTO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[3-chloro-4-(trifluoromethoxy)phenyl]ethan-1-one
• IUPAC Traditional name: 1-[3-chloro-4-(trifluoromethoxy)phenyl]ethanone
• Synonyms: 1-(3-Chloro-4-(trifluoromethoxy)phenyl)ethanone

Database IDs

• CAS Number: 129604-27-9
• MDL Number: MFCD12545820
• PubChem SID: 180677372
• PubChem CID: 14793273

CALCULATED PROPERTIES

• Acid pKa: 16.048742
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 3.5660496
• LogD (pH = 7.4): 3.5660496
• Log P: 3.5660496
• Molar Refractivity: 44.3359 cm^3
• Polarizability: 18.058277 Å^3
• Polar Surface Area: 26.3 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%