2-[2-fluoro-3-(trifluoromethyl)phenyl]acetonitrile

• ChemBase ID: 7312
• Molecular Formular: C9H5F4N
• Molecular Mass: 203.1363128
• Monoisotopic Mass: 203.03581205
• SMILES: C(#N)Cc1c(c(ccc1)C(F)(F)F)F
• Canonical SMILES: N#CCc1cccc(c1F)C(F)(F)F
• InChI: InChI=1S/C9H5F4N/c10-8-6(4-5-14)2-1-3-7(8)9(11,12)13/h1-3H,4H2
• InChIKey: VUUVDTMSSVKPDJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[2-fluoro-3-(trifluoromethyl)phenyl]acetonitrile
• IUPAC Traditional name: 2-[2-fluoro-3-(trifluoromethyl)phenyl]acetonitrile
• Synonyms: 2-Fluoro-3-trifluoromethylbenzyl cyanide; 2-Fluoro-3-(trifluoromethyl)phenylacetonitrile; 2-Fluoro-3-(trifluoromethyl)-phenylacetonitrile; 3-(Cyanomethyl)-2-fluorobenzotrifluoride; 2-Fluoro-3-(trifluoromethyl)phenylacetonitrile 98%; 2-氟-3-(三氟甲基)苯乙腈

Database IDs

• CAS Number: 239087-10-6
• MDL Number: MFCD00061178
• PubChem SID: 160970619; 24878253
• PubChem CID: 2737596

CALCULATED PROPERTIES

• Acid pKa: 11.873314
• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 2.6894932
• LogD (pH = 7.4): 2.6894789
• Log P: 2.6894934
• Molar Refractivity: 42.535 cm^3
• Polarizability: 14.909969 Å^3
• Polar Surface Area: 23.79 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 237 °C(lit.); 237°C
• Flash Point: >110°C
• Density: 1.34; 1.34 g/mL at 25 °C(lit.)
• Refractive Index: 1.45; n20/D 1.45(lit.)

Safety Information

• Storage Warning: TOXIC; Toxic
• European Hazard Symbols: Toxic (T)
• UN Number: 2810
• German water hazard class: 3
• Hazard Class: 6.1
• Packing Group: 3
• Risk Statements: 23/24/25-36/37/38
• Safety Statements: 22-26-36-45
• TSCA Listed: false
• GHS Pictograms: GHS06
• GHS Signal Word: Danger
• GHS Hazard statements: H301-H311-H315-H319-H331-H335
• GHS Precautionary statements: P261-P280-P301 + P310-P305 + P351 + P338-P311
• Personal Protective Equipment: Eyeshields, Faceshields, Gloves, type P2 (EN 143) respirator cartridges
• RID/ADR: UN 2810 6.1/PG 3

Product Information

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

DETAILS

Sigma Aldrich - 537888

Packaging
1, 5 g in glass bottle