2-(propan-2-yloxy)-6-(2,2,2-trifluoroethoxy)benzonitrile

• ChemBase ID: 9406
• Molecular Formular: C12H12F3NO2
• Molecular Mass: 259.2243896
• Monoisotopic Mass: 259.08201329
• SMILES: c1(cccc(c1C#N)OC(C)C)OCC(F)(F)F
• Canonical SMILES: N#Cc1c(cccc1OC(C)C)OCC(F)(F)F
• InChI: InChI=1S/C12H12F3NO2/c1-8(2)18-11-5-3-4-10(9(11)6-16)17-7-12(13,14)15/h3-5,8H,7H2,1-2H3
• InChIKey: QDGFXYPAXBMFFT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(propan-2-yloxy)-6-(2,2,2-trifluoroethoxy)benzonitrile
• IUPAC Traditional name: 2-isopropoxy-6-(2,2,2-trifluoroethoxy)benzonitrile
• Synonyms: 2-Isopropoxy-6-(2,2,2-trifluoroethoxy)-benzonitrile; 2-Isopropoxy-6-(2,2,2-trifluoroethoxy)benzonitrile 95+%

Database IDs

• CAS Number: 175204-05-4
• MDL Number: MFCD00068219
• PubChem SID: 160972713
• PubChem CID: 2775210

CALCULATED PROPERTIES

• Acid pKa: 19.857569
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 3.2424786
• LogD (pH = 7.4): 3.2424786
• Log P: 3.2424786
• Molar Refractivity: 59.3235 cm^3
• Polarizability: 22.093206 Å^3
• Polar Surface Area: 42.25 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 88-90°C

Safety Information

• Storage Warning: Toxic
• TSCA Listed: false

Product Information

• Purity: 95+%