2-(2,2,2-trifluoroethoxy)pyridine-3-carbonitrile

• ChemBase ID: 7731
• Molecular Formular: C8H5F3N2O
• Molecular Mass: 202.1333096
• Monoisotopic Mass: 202.03539745
• SMILES: c1cnc(c(c1)C#N)OCC(F)(F)F
• Canonical SMILES: N#Cc1cccnc1OCC(F)(F)F
• InChI: InChI=1S/C8H5F3N2O/c9-8(10,11)5-14-7-6(4-12)2-1-3-13-7/h1-3H,5H2
• InChIKey: ZTQQMHFXDKEKHR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(2,2,2-trifluoroethoxy)pyridine-3-carbonitrile
• IUPAC Traditional name: 2-(2,2,2-trifluoroethoxy)pyridine-3-carbonitrile
• Synonyms: 2-(2,2,2-Trifluoroethoxy)pyridine-3-carbonitrile; 2-(2,2,2-Trifluoroethoxy)pyridine-3-carbonitrile; 2-(2,2,2-Trifluoroethoxy)nicotinonitrile 95%; 2-(2,2,2-trifluoroethoxy)nicotinonitrile

Database IDs

• CAS Number: 175277-89-1
• MDL Number: MFCD00275529
• PubChem SID: 160971038
• PubChem CID: 2777121

CALCULATED PROPERTIES

• Acid pKa: 19.82468
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.0035517
• LogD (pH = 7.4): 2.003552
• Log P: 2.003552
• Molar Refractivity: 41.8495 cm^3
• Polarizability: 15.167555 Å^3
• Polar Surface Area: 45.91 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 40 - 42°C; 44-46°C
• Hydrophobicity(logP): 2.325

Safety Information

• Storage Warning: Irritant
• TSCA Listed: false

Product Information

• Purity: 95%; 96%