2-[4-fluoro-3-(trifluoromethoxy)phenyl]acetonitrile

• ChemBase ID: 297044
• Molecular Formular: C9H5F4NO
• Molecular Mass: 219.1357128
• Monoisotopic Mass: 219.03072667
• SMILES: C(C#N)c1cc(c(cc1)F)OC(F)(F)F
• Canonical SMILES: N#CCc1ccc(c(c1)OC(F)(F)F)F
• InChI: InChI=1S/C9H5F4NO/c10-7-2-1-6(3-4-14)5-8(7)15-9(11,12)13/h1-2,5H,3H2
• InChIKey: YKZDFMRTJUSJDX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[4-fluoro-3-(trifluoromethoxy)phenyl]acetonitrile
• IUPAC Traditional name: 2-[4-fluoro-3-(trifluoromethoxy)phenyl]acetonitrile
• Synonyms: 4-Fluoro-3-(trifluoromethoxy)phenylacetonitrile; 4-氟-3-(三氟甲氧基)苯乙腈

Database IDs

• CAS Number: 1020718-23-3
• MDL Number: MFCD07772785
• PubChem SID: 180682575
• PubChem CID: 17750704

CALCULATED PROPERTIES

• Acid pKa: 13.420033
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 3.2427566
• LogD (pH = 7.4): 3.2427561
• Log P: 3.2427566
• Molar Refractivity: 39.6316 cm^3
• Polarizability: 15.718701 Å^3
• Polar Surface Area: 33.02 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 91°C/1mm

Safety Information

• European Hazard Symbols: X
• UN Number: UN3276
• Hazard Class: 6.1
• Packing Group: III
• Risk Statements: 20/21/22
• Safety Statements: 23-36/37
• TSCA Listed: 否
• GHS Pictograms: GHS06
• GHS Hazard statements: H331-H302-H312
• GHS Precautionary statements: P261-P280-P302+P352-P321-P405-P501A

Product Information

• Purity: 97%