1-(5-chloro-2-methoxyphenyl)-2,2,2-trifluoroethan-1-one

• ChemBase ID: 813108
• Molecular Formular: C9H6ClF3O2
• Molecular Mass: 238.5909496
• Monoisotopic Mass: 238.00084177
• SMILES: C(=O)(C(F)(F)F)c1c(ccc(c1)Cl)OC
• Canonical SMILES: COc1ccc(cc1C(=O)C(F)(F)F)Cl
• InChI: InChI=1S/C9H6ClF3O2/c1-15-7-3-2-5(10)4-6(7)8(14)9(11,12)13/h2-4H,1H3
• InChIKey: DXOBROLESRNYMS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(5-chloro-2-methoxyphenyl)-2,2,2-trifluoroethan-1-one
• IUPAC Traditional name: 1-(5-chloro-2-methoxyphenyl)-2,2,2-trifluoroethanone
• Synonyms: 1-(5-CHLORO-2-METHOXY-PHENYL)-2,2,2-TRIFLUORO-ETHANONE

Database IDs

• CAS Number: 886371-34-2

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 3.1095953
• LogD (pH = 7.4): 3.1095953
• Log P: 3.1095953
• Molar Refractivity: 48.739 cm^3
• Polarizability: 18.029432 Å^3
• Polar Surface Area: 26.3 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%