2-(2,4,5-trifluorophenyl)acetonitrile

• ChemBase ID: 8280
• Molecular Formular: C8H4F3N
• Molecular Mass: 171.1192696
• Monoisotopic Mass: 171.02958379
• SMILES: c1(c(cc(c(c1)CC#N)F)F)F
• Canonical SMILES: N#CCc1cc(F)c(cc1F)F
• InChI: InChI=1S/C8H4F3N/c9-6-4-8(11)7(10)3-5(6)1-2-12/h3-4H,1H2
• InChIKey: JTYBTJVFXUKNKW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(2,4,5-trifluorophenyl)acetonitrile
• IUPAC Traditional name: 2-(2,4,5-trifluorophenyl)acetonitrile
• Synonyms: 2,4,5-Trifluorobenzyl cyanide; 2,4,5-Trifluorophenylacetonitrile; 2,4,5-Trifluorophenylacetonitrile 97%; 2,4,5-Trifluorophenylacetonitrile; 2,4,5-三氟苯乙腈

Database IDs

• CAS Number: 220141-74-2
• EC Number: None
• MDL Number: MFCD00061220
• PubChem SID: 160971587
• PubChem CID: 2777957

CALCULATED PROPERTIES

• Acid pKa: 11.304548
• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 2.097048
• LogD (pH = 7.4): 2.0969946
• Log P: 2.0970488
• Molar Refractivity: 36.9941 cm^3
• Polarizability: 13.140468 Å^3
• Polar Surface Area: 23.79 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Refractive Index: 1.468

Safety Information

• Storage Warning: TOXIC; Toxic
• European Hazard Symbols: X
• UN Number: UN3276
• Hazard Class: 6.1
• Packing Group: III
• Risk Statements: 20/21/22-36/37/38
• Safety Statements: 9-23-26-36/37
• TSCA Listed: false; 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%; 98%