2,2,2-trifluoro-1-(3-methoxyphenyl)ethan-1-one

• ChemBase ID: 173168
• Molecular Formular: C9H7F3O2
• Molecular Mass: 204.1458896
• Monoisotopic Mass: 204.03981412
• SMILES: c1(cc(ccc1)C(=O)C(F)(F)F)OC
• Canonical SMILES: COc1cccc(c1)C(=O)C(F)(F)F
• InChI: InChI=1S/C9H7F3O2/c1-14-7-4-2-3-6(5-7)8(13)9(10,11)12/h2-5H,1H3
• InChIKey: YCVFUKRFGPIHOI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,2,2-trifluoro-1-(3-methoxyphenyl)ethan-1-one
• IUPAC Traditional name: 2,2,2-trifluoro-1-(3-methoxyphenyl)ethanone
• Synonyms: 3-Methoxyphenyl Trifluoromethyl Ketone; 2,2,2-Trifluoro-1-(3-methoxyphenyl)ethanone; 3'-Methoxy-2,2,2-Trifluoroacetophenone

Database IDs

• CAS Number: 30724-22-2
• PubChem SID: 164229078
• PubChem CID: 2759734

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.5055506
• LogD (pH = 7.4): 2.5055506
• Log P: 2.5055506
• Molar Refractivity: 43.9342 cm^3
• Polarizability: 16.029917 Å^3
• Polar Surface Area: 26.3 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 50°C/0.5Torr