2-[3-methyl-5-(trifluoromethoxy)phenyl]acetonitrile

• ChemBase ID: 296921
• Molecular Formular: C10H8F3NO
• Molecular Mass: 215.1718296
• Monoisotopic Mass: 215.05579854
• SMILES: Cc1cc(cc(c1)OC(F)(F)F)CC#N
• Canonical SMILES: N#CCc1cc(cc(c1)C)OC(F)(F)F
• InChI: InChI=1S/C10H8F3NO/c1-7-4-8(2-3-14)6-9(5-7)15-10(11,12)13/h4-6H,2H2,1H3
• InChIKey: QVUHRNMOVVDGKT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[3-methyl-5-(trifluoromethoxy)phenyl]acetonitrile
• IUPAC Traditional name: 2-[3-methyl-5-(trifluoromethoxy)phenyl]acetonitrile
• Synonyms: 3-Methyl-5-(trifluoromethoxy)phenylacetonitrile; 3-甲基-5-(三氟甲氧基)苯乙腈, JRD

Database IDs

• MDL Number: MFCD09025374
• PubChem SID: 180682452
• PubChem CID: 46737541

CALCULATED PROPERTIES

• Acid pKa: 13.930294
• 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: 17.526705 Å^3
• Polar Surface Area: 33.02 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Refractive Index: 1.4540

Safety Information

• European Hazard Symbols: X
• UN Number: UN3276
• Hazard Class: 6.1
• Packing Group: III
• Risk Statements: 20/21/22-36/38
• Safety Statements: 9-23-26-36/37-60
• TSCA Listed: 否
• GHS Pictograms: GHS06
• GHS Hazard statements: H311-H302-H332-H315-H319
• GHS Precautionary statements: P280H-P305+P351+P338-P309-P310

Product Information

• Purity: 97%