2-[2-methoxy-6-(trifluoromethyl)phenyl]acetonitrile

• ChemBase ID: 296797
• Molecular Formular: C10H8F3NO
• Molecular Mass: 215.1718296
• Monoisotopic Mass: 215.05579854
• SMILES: COc1cccc(c1CC#N)C(F)(F)F
• Canonical SMILES: N#CCc1c(OC)cccc1C(F)(F)F
• InChI: InChI=1S/C10H8F3NO/c1-15-9-4-2-3-8(10(11,12)13)7(9)5-6-14/h2-4H,5H2,1H3
• InChIKey: IPXXNDJVHVVBJH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[2-methoxy-6-(trifluoromethyl)phenyl]acetonitrile
• IUPAC Traditional name: 2-[2-methoxy-6-(trifluoromethyl)phenyl]acetonitrile
• Synonyms: 2-Methoxy-6-(trifluoromethyl)phenylacetonitrile, JRD; 2-甲氧基-6-(三氟甲基)苯乙腈, JRD

Database IDs

• MDL Number: MFCD09832327
• PubChem SID: 180682328
• PubChem CID: 46737597

CALCULATED PROPERTIES

• Acid pKa: 12.5703335
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.38912
• LogD (pH = 7.4): 2.3891172
• Log P: 2.38912
• Molar Refractivity: 48.7818 cm^3
• Polarizability: 17.577291 Å^3
• Polar Surface Area: 33.02 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 48-51°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%