2-(3,4,5-trifluorophenyl)acetonitrile

• ChemBase ID: 8282
• Molecular Formular: C8H4F3N
• Molecular Mass: 171.1192696
• Monoisotopic Mass: 171.02958379
• SMILES: c1(c(c(cc(c1)CC#N)F)F)F
• Canonical SMILES: N#CCc1cc(F)c(c(c1)F)F
• InChI: InChI=1S/C8H4F3N/c9-6-3-5(1-2-12)4-7(10)8(6)11/h3-4H,1H2
• InChIKey: TVSLNRQODQRVJZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(3,4,5-trifluorophenyl)acetonitrile
• IUPAC Traditional name: 2-(3,4,5-trifluorophenyl)acetonitrile
• Synonyms: 3,4,5-Trifluorobenzyl cyanide; 3,4,5-Trifluorophenylacetonitrile; 3,4,5-Trifluorobenzyl cyanide; 3,4,5-Trifluorophenylacetonitrile 97%; 3,4,5-Trifluorophenylacetonitrile; 3,4,5-三氟苯乙腈

Database IDs

• CAS Number: 220228-03-5
• EC Number: None
• MDL Number: MFCD00083531
• PubChem SID: 160971589
• PubChem CID: 2777959

CALCULATED PROPERTIES

• Acid pKa: 12.468118
• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 2.0970488
• LogD (pH = 7.4): 2.0970452
• Log P: 2.0970488
• Molar Refractivity: 36.9941 cm^3
• Polarizability: 13.138325 Å^3
• Polar Surface Area: 23.79 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 28-34°C; 30-32°C; 30-32°C

Safety Information

• Storage Warning: TOXIC; Toxic/Harmful/Irritant
• European Hazard Symbols: X
• UN Number: UN3439
• Hazard Class: 6.1
• Packing Group: III
• Risk Statements: 20/21/22-36/37/38
• Safety Statements: 26-36/37
• TSCA Listed: false; 否
• GHS Pictograms: GHS07
• GHS Hazard statements: H302-H312-H332-H315-H319-H335
• GHS Precautionary statements: P261-P305+P351+P338-P302+P352-P321-P405-P501A

Product Information

• Purity: 97%; 98%