3-(2,2,2-trifluoroethoxy)propanenitrile

• ChemBase ID: 94348
• Molecular Formular: C5H6F3NO
• Molecular Mass: 153.1024496
• Monoisotopic Mass: 153.04014848
• SMILES: O(CC(F)(F)F)CCC#N
• Canonical SMILES: N#CCCOCC(F)(F)F
• InChI: InChI=1S/C5H6F3NO/c6-5(7,8)4-10-3-1-2-9/h1,3-4H2
• InChIKey: QGICCSXJVXICAY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(2,2,2-trifluoroethoxy)propanenitrile
• IUPAC Traditional name: 3-(2,2,2-trifluoroethoxy)propanenitrile
• Synonyms: 3-(2,2,2-Trifluoroethoxy)propionitrile; 3-(2,2,2-trifluoroethoxy)propanenitrile

Database IDs

• CAS Number: 272128-06-0
• MDL Number: MFCD07784292
• PubChem SID: 162081002
• PubChem CID: 24710265

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 0.85259056
• LogD (pH = 7.4): 0.85259056
• Log P: 0.85259056
• Molar Refractivity: 28.2259 cm^3
• Polarizability: 10.203347 Å^3
• Polar Surface Area: 33.02 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 186°C
• Hydrophobicity(logP): 0.815

Safety Information

• Storage Warning: Toxic

Product Information

• Purity: 95%