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

• ChemBase ID: 7641
• Molecular Formular: C9H5F4N
• Molecular Mass: 203.1363128
• Monoisotopic Mass: 203.03581205
• SMILES: C(#N)Cc1c(cccc1C(F)(F)F)F
• Canonical SMILES: N#CCc1c(F)cccc1C(F)(F)F
• InChI: InChI=1S/C9H5F4N/c10-8-3-1-2-7(9(11,12)13)6(8)4-5-14/h1-3H,4H2
• InChIKey: SFLYZUWDTDYATN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[2-fluoro-6-(trifluoromethyl)phenyl]acetonitrile
• IUPAC Traditional name: 2-[2-fluoro-6-(trifluoromethyl)phenyl]acetonitrile
• Synonyms: 2-Fluoro-6-(trifluoromethyl)phenylacetonitrile; 2-Fluoro-6-trifluoromethylbenzyl cyanide; 2-Fluoro-6-(trifluoromethyl)phenylacetonitrile; 2-Fluoro-6-(trifluoromethyl)phenylacetonitrile 98%; 2-氟-6-(三氟甲基)苯乙腈

Database IDs

• CAS Number: 179946-34-0
• MDL Number: MFCD00061184
• PubChem SID: 24878414; 160970948
• PubChem CID: 2737599

CALCULATED PROPERTIES

• Acid pKa: 11.250542
• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 2.6894927
• LogD (pH = 7.4): 2.6894321
• Log P: 2.6894934
• Molar Refractivity: 42.535 cm^3
• Polarizability: 14.910315 Å^3
• Polar Surface Area: 23.79 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 229 °C(lit.); 229°C
• Flash Point: >110°C; 110 °C; 230 °F
• Density: 1.363; 1.363 g/mL at 25 °C(lit.)
• Refractive Index: 1.449; n20/D 1.449(lit.)

Safety Information

• Storage Warning: TOXIC; Toxic
• European Hazard Symbols: Harmful (Xn)
• German water hazard class: 3
• Risk Statements: 20/21/22
• Safety Statements: 36/37
• TSCA Listed: false
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H302-H312-H332
• GHS Precautionary statements: P280
• Personal Protective Equipment: Eyeshields, Faceshields, full-face respirator (US), Gloves, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter

Product Information

• Purity: 97%; 98%
• Linear Formula: FC6H3(CF3)CH2CN

DETAILS

Sigma Aldrich - 539635

Packaging
1, 5 g in glass bottle