2,4,6-trifluorobenzonitrile

• ChemBase ID: 8199
• Molecular Formular: C7H2F3N
• Molecular Mass: 157.0926896
• Monoisotopic Mass: 157.01393373
• SMILES: c1c(cc(c(c1F)C#N)F)F
• Canonical SMILES: N#Cc1c(F)cc(cc1F)F
• InChI: InChI=1S/C7H2F3N/c8-4-1-6(9)5(3-11)7(10)2-4/h1-2H
• InChIKey: HTKFGTCCOJIUIK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,4,6-trifluorobenzonitrile
• IUPAC Traditional name: 2,4,6-trifluorobenzonitrile
• Synonyms: 2,4,6-Trifluorobenzonitrile; 2,4,6-Trifluorobenzonitrile 98%; 2,4,6-Trifluorobenzonitrile; 2,4,6-Trifluoro-benzonitrile; 2,4,6-三氟苯腈; 2,4,6-三氟苯甲腈

Database IDs

• CAS Number: 96606-37-0
• EC Number: 000-000-0
• MDL Number: MFCD00042399
• Beilstein Number: 5512504
• PubChem SID: 24879014; 160971506
• PubChem CID: 737177

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 2.2574477
• LogD (pH = 7.4): 2.2574477
• Log P: 2.2574477
• Molar Refractivity: 32.4288 cm^3
• Polarizability: 11.494979 Å^3
• Polar Surface Area: 23.79 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Apperance: White Crystalline Solid
• Melting Point: 55-58°C; 55-63°C; 57 - 61°C; 59-63 °C(lit.)
• Boiling Point: 179°C; 179°C; 92°C
• Flash Point: 92°C; 92°C(197°F)
• Hydrophobicity(logP): 2.004

Safety Information

• Storage Warning: IRRITANT; Toxic/Harmful/Irritant
• European Hazard Symbols: X
• UN Number: UN3439
• German water hazard class: 3
• Hazard Class: 6.1
• Packing Group: III
• Risk Statements: 20/21/22-36/37/38
• Safety Statements: 9-26-36/37
• 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: 95%; 97%; 98%; 99%
• Linear Formula: F3C6H2CN

DETAILS

Sigma Aldrich - 548103

Packaging
5 g in glass bottle