1-[3-(trifluoromethyl)pyridin-2-yl]ethan-1-one

• ChemBase ID: 61664
• Molecular Formular: C8H6F3NO
• Molecular Mass: 189.1345496
• Monoisotopic Mass: 189.04014848
• SMILES: c1(C(F)(F)F)c(nccc1)C(=O)C
• Canonical SMILES: CC(=O)c1ncccc1C(F)(F)F
• InChI: InChI=1S/C8H6F3NO/c1-5(13)7-6(8(9,10)11)3-2-4-12-7/h2-4H,1H3
• InChIKey: DOZJVJQXOFNIKJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[3-(trifluoromethyl)pyridin-2-yl]ethan-1-one
• IUPAC Traditional name: 1-[3-(trifluoromethyl)pyridin-2-yl]ethanone
• Synonyms: 1-[3-(Trifluoromethyl)pyridin-2-yl]ethan-1-one

Database IDs

• CAS Number: 749257-78-1
• MDL Number: MFCD11044107
• PubChem SID: 162027405
• PubChem CID: 53403137

CALCULATED PROPERTIES

• Acid pKa: 14.445397
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.576782
• LogD (pH = 7.4): 1.5769179
• Log P: 1.5769197
• Molar Refractivity: 39.9056 cm^3
• Polarizability: 14.473926 Å^3
• Polar Surface Area: 29.96 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 65 - 70 °C; 65-70°C

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%