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

• ChemBase ID: 97331
• Molecular Formular: C9H5F4N
• Molecular Mass: 203.1363128
• Monoisotopic Mass: 203.03581205
• SMILES: N#CCc1c(cc(cc1)F)C(F)(F)F
• Canonical SMILES: N#CCc1ccc(cc1C(F)(F)F)F
• InChI: InChI=1S/C9H5F4N/c10-7-2-1-6(3-4-14)8(5-7)9(11,12)13/h1-2,5H,3H2
• InChIKey: YTIAVOXEDRIPNR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[4-fluoro-2-(trifluoromethyl)phenyl]acetonitrile
• IUPAC Traditional name: 2-[4-fluoro-2-(trifluoromethyl)phenyl]acetonitrile
• Synonyms: 2-Trifluoromethyl-4-fluorobenzyl cyanide; 2-(4-Fluoro-2-(trifluoromethyl)phenyl)acetonitrile; 4-Fluoro-2-(trifluoromethyl)benzyl cyanide; 2-(Cyanomethyl)-5-fluorobenzotrifluoride; 4-Fluoro-2-(trifluoromethyl)phenylacetonitrile 98%; 4-Fluoro-2-(trifluoromethyl)phenylacetonitrile; 4-氟-2-(三氟甲基)苯乙腈

Database IDs

• CAS Number: 80141-94-2
• MDL Number: MFCD00061182; MFCD06247720
• PubChem SID: 24883771; 162083941
• PubChem CID: 2737602

CALCULATED PROPERTIES

• Acid pKa: 12.778878
• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 2.6894934
• LogD (pH = 7.4): 2.6894915
• Log P: 2.6894934
• Molar Refractivity: 42.535 cm^3
• Polarizability: 14.910436 Å^3
• Polar Surface Area: 23.79 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 222-223 °C(lit.); 222-223°C
• Flash Point: 107 °C; 107.78°C; 224.6 °F
• Density: 1.364; 1.364 g/mL at 25 °C(lit.)
• Refractive Index: 1.4510; n20/D 1.451(lit.)

Safety Information

• Storage Warning: Toxic/Harmful/Irritant
• German water hazard class: 3
• Personal Protective Equipment: Eyeshields, Gloves, half-mask respirator (US), multi-purpose combination respirator cartridge (US)

Product Information

• Purity: 95+%; 97%
• Linear Formula: FC6H3(CF3)CH2CN

DETAILS

Sigma Aldrich - 650749

Packaging
1 g in glass bottle