2-(2,2,2-trifluoroethoxy)acetonitrile

• ChemBase ID: 252714
• Molecular Formular: C4H4F3NO
• Molecular Mass: 139.0758696
• Monoisotopic Mass: 139.02449841
• SMILES: C(F)(F)(F)COCC#N
• Canonical SMILES: N#CCOCC(F)(F)F
• InChI: InChI=1S/C4H4F3NO/c5-4(6,7)3-9-2-1-8/h2-3H2
• InChIKey: DZSRLWBIKNKIHO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(2,2,2-trifluoroethoxy)acetonitrile
• IUPAC Traditional name: 2-(2,2,2-trifluoroethoxy)acetonitrile
• Synonyms: (2,2,2-trifluoroethoxy)acetonitrile

Database IDs

• CAS Number: 133915-26-1
• MDL Number: MFCD08444505
• PubChem SID: 164308624
• PubChem CID: 14880147

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 0.6155779
• LogD (pH = 7.4): 0.6155779
• Log P: 0.6155779
• Molar Refractivity: 23.5265 cm^3
• Polarizability: 8.482161 Å^3
• Polar Surface Area: 33.02 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.472

Product Information

• Purity: 95%