2-[4-(trifluoromethoxy)phenoxy]acetonitrile

• ChemBase ID: 42773
• Molecular Formular: C9H6F3NO2
• Molecular Mass: 217.1446496
• Monoisotopic Mass: 217.0350631
• SMILES: c1cc(ccc1OC(F)(F)F)OCC#N
• Canonical SMILES: N#CCOc1ccc(cc1)OC(F)(F)F
• InChI: InChI=1S/C9H6F3NO2/c10-9(11,12)15-8-3-1-7(2-4-8)14-6-5-13/h1-4H,6H2
• InChIKey: XTQXYXSBPWLFPL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[4-(trifluoromethoxy)phenoxy]acetonitrile
• IUPAC Traditional name: 2-[4-(trifluoromethoxy)phenoxy]acetonitrile
• Synonyms: 2-[4-(Trifluoromethoxy)phenoxy]acetonitrile

Database IDs

• MDL Number: MFCD09152763
• PubChem SID: 162047536
• PubChem CID: 24213745

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.7826183
• LogD (pH = 7.4): 2.7826183
• Log P: 2.7826183
• Molar Refractivity: 40.6554 cm^3
• Polarizability: 16.586409 Å^3
• Polar Surface Area: 42.25 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 119 °C @ 12 mBar; 119°C/12mm

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%