4-(2,2,2-trifluoroethoxy)benzonitrile

• ChemBase ID: 98996
• Molecular Formular: C9H6F3NO
• Molecular Mass: 201.1452496
• Monoisotopic Mass: 201.04014848
• SMILES: N#Cc1ccc(cc1)OCC(F)(F)F
• Canonical SMILES: N#Cc1ccc(cc1)OCC(F)(F)F
• InChI: InChI=1S/C9H6F3NO/c10-9(11,12)6-14-8-3-1-7(5-13)2-4-8/h1-4H,6H2
• InChIKey: ASHNFUJQYKNUCF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(2,2,2-trifluoroethoxy)benzonitrile
• IUPAC Traditional name: 4-(2,2,2-trifluoroethoxy)benzonitrile
• Synonyms: 4-(2,2,2-Trifluoroethoxy)benzonitrile

Database IDs

• CAS Number: 56935-76-3
• MDL Number: MFCD00511903
• PubChem SID: 162085298
• PubChem CID: 10954594

CALCULATED PROPERTIES

• Acid pKa: 19.858776
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.626767
• LogD (pH = 7.4): 2.626767
• Log P: 2.626767
• Molar Refractivity: 43.6929 cm^3
• Polarizability: 15.931183 Å^3
• Polar Surface Area: 33.02 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 3.107

Safety Information

• Storage Warning: Toxic/Harmful

Product Information

• Purity: 95%