2-[4-methoxy-2-(trifluoromethyl)phenyl]acetonitrile

• ChemBase ID: 296748
• Molecular Formular: C10H8F3NO
• Molecular Mass: 215.1718296
• Monoisotopic Mass: 215.05579854
• SMILES: COc1ccc(c(c1)C(F)(F)F)CC#N
• Canonical SMILES: N#CCc1ccc(cc1C(F)(F)F)OC
• InChI: InChI=1S/C10H8F3NO/c1-15-8-3-2-7(4-5-14)9(6-8)10(11,12)13/h2-3,6H,4H2,1H3
• InChIKey: UIQKAYWWWFKAKU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[4-methoxy-2-(trifluoromethyl)phenyl]acetonitrile
• IUPAC Traditional name: 2-[4-methoxy-2-(trifluoromethyl)phenyl]acetonitrile
• Synonyms: 4-Methoxy-2-(trifluoromethyl)phenylacetonitrile; 4-甲氧基-2-(三氟甲基)苯乙腈, JRD

Database IDs

• MDL Number: MFCD09025407
• PubChem SID: 180682279
• PubChem CID: 45790464

CALCULATED PROPERTIES

• Acid pKa: 13.056594
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.38912
• LogD (pH = 7.4): 2.3891191
• Log P: 2.38912
• Molar Refractivity: 48.7818 cm^3
• Polarizability: 17.577084 Å^3
• Polar Surface Area: 33.02 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 30-33°C

Safety Information

• European Hazard Symbols: X
• UN Number: UN3439
• Hazard Class: 6.1
• Packing Group: III
• Risk Statements: 20/21/22-36/38
• Safety Statements: 26-36/37
• 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%