2-fluoro-3-oxo-3-[3-(trifluoromethyl)phenyl]propanenitrile

• ChemBase ID: 54386
• Molecular Formular: C10H5F4NO
• Molecular Mass: 231.1464128
• Monoisotopic Mass: 231.03072667
• SMILES: C(c1cc(C(=O)C(C#N)F)ccc1)(F)(F)F
• Canonical SMILES: N#CC(C(=O)c1cccc(c1)C(F)(F)F)F
• InChI: InChI=1S/C10H5F4NO/c11-8(5-15)9(16)6-2-1-3-7(4-6)10(12,13)14/h1-4,8H
• InChIKey: SBDZNEOOJAUVSK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-fluoro-3-oxo-3-[3-(trifluoromethyl)phenyl]propanenitrile
• IUPAC Traditional name: 2-fluoro-3-oxo-3-[3-(trifluoromethyl)phenyl]propanenitrile
• Synonyms: 2-Fluoro-3-oxo-3-[3-(trifluoromethyl)phenyl]-propanenitrile; 3-[Cyano(fluoro)acetyl]benzotrifluoride; 2-Fluoro-3-oxo-3-[3-(trifluoromethyl)phenyl]propanenitrile; [3-(Trifluoromethyl)benzoyl](fluoro)acetonitrile

Database IDs

• MDL Number: MFCD18426514
• PubChem SID: 162059149
• PubChem CID: 53396386

CALCULATED PROPERTIES

• Acid pKa: 13.807046
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.5348525
• LogD (pH = 7.4): 2.5348523
• Log P: 2.5348525
• Molar Refractivity: 47.404 cm^3
• Polarizability: 16.916899 Å^3
• Polar Surface Area: 40.86 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: Oil

Safety Information

• Storage Warning: Harmful/Irritant; IRRITANT
• TSCA Listed: false

Product Information

• Purity: >90%