2-[2-methyl-4-(trifluoromethoxy)phenyl]acetonitrile

• ChemBase ID: 93840
• Molecular Formular: C10H8F3NO
• Molecular Mass: 215.1718296
• Monoisotopic Mass: 215.05579854
• SMILES: N#CCc1c(cc(cc1)OC(F)(F)F)C
• Canonical SMILES: N#CCc1ccc(cc1C)OC(F)(F)F
• InChI: InChI=1S/C10H8F3NO/c1-7-6-9(15-10(11,12)13)3-2-8(7)4-5-14/h2-3,6H,4H2,1H3
• InChIKey: YQTMGMGJQACTFN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[2-methyl-4-(trifluoromethoxy)phenyl]acetonitrile
• IUPAC Traditional name: 2-[2-methyl-4-(trifluoromethoxy)phenyl]acetonitrile
• Synonyms: 2-methyl-4-(trifluoromethoxy)phenylacetonitrile

Database IDs

• MDL Number: MFCD07368719
• PubChem SID: 162080503
• PubChem CID: 2783306

CALCULATED PROPERTIES

• Acid pKa: 14.139419
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 3.613476
• LogD (pH = 7.4): 3.6134758
• Log P: 3.613476
• Molar Refractivity: 44.4564 cm^3
• Polarizability: 17.526869 Å^3
• Polar Surface Area: 33.02 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Irritant