2-fluoro-6-(2,2,2-trifluoroethoxy)benzonitrile

• ChemBase ID: 7630
• Molecular Formular: C9H5F4NO
• Molecular Mass: 219.1357128
• Monoisotopic Mass: 219.03072667
• SMILES: c1ccc(c(c1F)C#N)OCC(F)(F)F
• Canonical SMILES: N#Cc1c(cccc1F)OCC(F)(F)F
• InChI: InChI=1S/C9H5F4NO/c10-7-2-1-3-8(6(7)4-14)15-5-9(11,12)13/h1-3H,5H2
• InChIKey: KPUXDDKZMLVAEI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-fluoro-6-(2,2,2-trifluoroethoxy)benzonitrile
• IUPAC Traditional name: 2-fluoro-6-(2,2,2-trifluoroethoxy)benzonitrile
• Synonyms: 2-fluoro-6-(2,2,2-trifluoroethoxy)benzenecarbonitrile; 2-Fluoro-6-(2,2,2-trifluoroethoxy)benzonitrile; 2-Fluoro-6-(2,2,2-trifluoroethoxy) benzenecarbonitrile

Database IDs

• CAS Number: 119584-74-6
• MDL Number: MFCD00068210
• PubChem SID: 160970937
• PubChem CID: 2737528

CALCULATED PROPERTIES

• Acid pKa: 19.857565
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.769469
• LogD (pH = 7.4): 2.769469
• Log P: 2.769469
• Molar Refractivity: 43.9093 cm^3
• Polarizability: 15.844976 Å^3
• Polar Surface Area: 33.02 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 88 - 90 °C; 88-90°C

Safety Information

• Storage Warning: TOXIC; Toxic
• TSCA Listed: false

Product Information

• Purity: >95%; 97%