2,4,5-trifluorobenzonitrile

• ChemBase ID: 8147
• Molecular Formular: C7H2F3N
• Molecular Mass: 157.0926896
• Monoisotopic Mass: 157.01393373
• SMILES: c1(c(cc(c(c1)C#N)F)F)F
• Canonical SMILES: N#Cc1cc(F)c(cc1F)F
• InChI: InChI=1S/C7H2F3N/c8-5-2-7(10)6(9)1-4(5)3-11/h1-2H
• InChIKey: DLKNOGQOOZFICZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,4,5-trifluorobenzonitrile
• IUPAC Traditional name: 2,4,5-trifluorobenzonitrile
• Synonyms: 2,4,5-Trifluorobenzonitrile 99%; 2,4,5-Trifluorobenzonitrile; 2,4,5-Trifluorobenzonitrile; 2,4,5-三氟苯腈; 2,4,5-三氟苯甲腈

Database IDs

• CAS Number: 98349-22-5
• MDL Number: MFCD00013289
• Beilstein Number: 5427045
• PubChem SID: 24859720; 160971454
• PubChem CID: 593813

CALCULATED PROPERTIES

• LogD (pH = 5.5): 2.2574477
• LogD (pH = 7.4): 2.2574477
• Log P: 2.2574477
• Molar Refractivity: 32.4288 cm^3
• Polarizability: 11.492304 Å^3
• Polar Surface Area: 23.79 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true
• H Acceptors: 1
• H Donor: 0

PROPERTIES

Physical Property

• Boiling Point: 168-170°C; 168-170°C
• Flash Point: 181.4 °F; 83 °C; 83°C; 83°C(181°F)
• Density: 1.373; 1.373 g/mL at 25 °C(lit.)
• Refractive Index: 1.4736; n20/D 1.4736(lit.)

Safety Information

• Storage Warning: IRRITANT; Toxic/Harmful/Irritant/Keep Cold
• European Hazard Symbols: X
• UN Number: UN3276
• German water hazard class: 3
• 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-H227
• GHS Precautionary statements: P210-P305+P351+P338-P302+P352-P321-P405-P501A
• Personal Protective Equipment: Eyeshields, Gloves, half-mask respirator (US), multi-purpose combination respirator cartridge (US)

Product Information

• Purity: 98+%; 99%
• Linear Formula: F3C6H2CN

DETAILS

Sigma Aldrich - 328200

Packaging
1, 5 g in glass bottle