2,3,4-trifluorobenzonitrile

• ChemBase ID: 8188
• Molecular Formular: C7H2F3N
• Molecular Mass: 157.0926896
• Monoisotopic Mass: 157.01393373
• SMILES: c1c(c(c(c(c1)C#N)F)F)F
• Canonical SMILES: N#Cc1ccc(c(c1F)F)F
• InChI: InChI=1S/C7H2F3N/c8-5-2-1-4(3-11)6(9)7(5)10/h1-2H
• InChIKey: KTPHYLJFAZNALV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,3,4-trifluorobenzonitrile
• IUPAC Traditional name: 2,3,4-trifluorobenzonitrile
• Synonyms: 2,3,4-Trifluorobenzonitrile; 2,3,4-Trifluorobenzonitrile 98%; 2,3,4-Trifluorobenzonitrile; 2,3,4-三氟苯腈; 2,3,4-三氟苯甲腈

Database IDs

• CAS Number: 143879-80-5
• EC Number: 000-000-0
• MDL Number: MFCD00013288
• Beilstein Number: 5427682
• PubChem SID: 24859759; 160971495
• PubChem CID: 518936

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: 11.490044 Å^3
• Polar Surface Area: 23.79 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 116-118 °C/100 mmHg(lit.); 116-118°C/100mm; 116-118°C/100mm
• Flash Point: 154.4 °F; 68 °C; 68°C; 68°C(154°F)
• Density: 1.12; 1.12 g/mL at 25 °C(lit.); 1.120
• Refractive Index: 1.470; 1.473; 1.4730; n20/D 1.4725(lit.)
• Hydrophobicity(logP): 1.864

Safety Information

• Storage Warning: IRRITANT, TOXIC; Toxic
• 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: 9-26-36/37
• 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: 95%; 98%
• Linear Formula: F3C6H2CN

DETAILS

Sigma Aldrich - 328952

Packaging
1 g in glass bottle