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

• ChemBase ID: 296886
• Molecular Formular: C10H8F3NO
• Molecular Mass: 215.1718296
• Monoisotopic Mass: 215.05579854
• SMILES: COc1cc(ccc1CC#N)C(F)(F)F
• Canonical SMILES: N#CCc1ccc(cc1OC)C(F)(F)F
• InChI: InChI=1S/C10H8F3NO/c1-15-9-6-8(10(11,12)13)3-2-7(9)4-5-14/h2-3,6H,4H2,1H3
• InChIKey: UYCNAZIBJNOIEY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD09832352
• PubChem SID: 180682417
• PubChem CID: 46737669

CALCULATED PROPERTIES

• Acid pKa: 13.473335
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.38912
• LogD (pH = 7.4): 2.3891199
• Log P: 2.38912
• Molar Refractivity: 48.7818 cm^3
• Polarizability: 17.577284 Å^3
• Polar Surface Area: 33.02 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 75-78°C

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: 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%