2-[5-fluoro-2-(trifluoromethoxy)phenyl]acetonitrile

• ChemBase ID: 296944
• Molecular Formular: C9H5F4NO
• Molecular Mass: 219.1357128
• Monoisotopic Mass: 219.03072667
• SMILES: c1cc(c(cc1F)CC#N)OC(F)(F)F
• Canonical SMILES: N#CCc1cc(F)ccc1OC(F)(F)F
• InChI: InChI=1S/C9H5F4NO/c10-7-1-2-8(15-9(11,12)13)6(5-7)3-4-14/h1-2,5H,3H2
• InChIKey: WELQODZMFVPSHH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[5-fluoro-2-(trifluoromethoxy)phenyl]acetonitrile
• IUPAC Traditional name: 2-[5-fluoro-2-(trifluoromethoxy)phenyl]acetonitrile
• Synonyms: 5-Fluoro-2-(trifluoromethoxy)phenylacetonitrile, JRD; 5-氟-2-(三氟甲氧基)苯乙腈, JRD

Database IDs

• MDL Number: MFCD11519338
• PubChem SID: 180682475
• PubChem CID: 57364528

CALCULATED PROPERTIES

• Acid pKa: 12.66247
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 3.2427564
• LogD (pH = 7.4): 3.2427542
• Log P: 3.2427566
• Molar Refractivity: 39.6316 cm^3
• Polarizability: 15.718466 Å^3
• Polar Surface Area: 33.02 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• European Hazard Symbols: X
• UN Number: UN3276
• Hazard Class: 6.1
• Packing Group: III
• Risk Statements: 20/21/22-36/37/38
• Safety Statements: 26-36/37
• TSCA Listed: 否
• GHS Pictograms: GHS06
• GHS Hazard statements: H331-H302-H312-H315-H319-H335
• GHS Precautionary statements: P261-P305+P351+P338-P302+P352-P321-P405-P501A

Product Information

• Purity: 97%