2-ethoxy-6-(2,2,2-trifluoroethoxy)benzonitrile

• ChemBase ID: 95742
• Molecular Formular: C11H10F3NO2
• Molecular Mass: 245.1978096
• Monoisotopic Mass: 245.06636323
• SMILES: O(c1cccc(c1C#N)OCC)CC(F)(F)F
• Canonical SMILES: CCOc1cccc(c1C#N)OCC(F)(F)F
• InChI: InChI=1S/C11H10F3NO2/c1-2-16-9-4-3-5-10(8(9)6-15)17-7-11(12,13)14/h3-5H,2,7H2,1H3
• InChIKey: YZBRNALJPGILPM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-ethoxy-6-(2,2,2-trifluoroethoxy)benzonitrile
• IUPAC Traditional name: 2-ethoxy-6-(2,2,2-trifluoroethoxy)benzonitrile
• Synonyms: 2-Ethoxy-6-(2,2,2-trifluoroethoxy)benzonitrile, tech

Database IDs

• CAS Number: 175204-04-3
• MDL Number: MFCD00068218
• PubChem SID: 162082391
• PubChem CID: 2737152

CALCULATED PROPERTIES

• Acid pKa: 19.857569
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.8259037
• LogD (pH = 7.4): 2.8259037
• Log P: 2.8259037
• Molar Refractivity: 54.9047 cm^3
• Polarizability: 20.293459 Å^3
• Polar Surface Area: 42.25 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 78-80°C

Safety Information

• Storage Warning: Toxic