2,3,6-trifluorobenzonitrile

• ChemBase ID: 8155
• Molecular Formular: C7H2F3N
• Molecular Mass: 157.0926896
• Monoisotopic Mass: 157.01393373
• SMILES: c1cc(c(c(c1F)C#N)F)F
• Canonical SMILES: N#Cc1c(F)ccc(c1F)F
• InChI: InChI=1S/C7H2F3N/c8-5-1-2-6(9)7(10)4(5)3-11/h1-2H
• InChIKey: YWTXHALVWAISPR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,3,6-trifluorobenzonitrile
• IUPAC Traditional name: 2,3,6-trifluorobenzonitrile
• Synonyms: 2,3,6-Trifluorobenzonitrile 99%; 2,3,6-Trifluorobenzonitrile; 2,3,6-Trifluorobenzonitrile; 2,3,6-三氟苯腈; 2,3,6-三氟苯甲腈

Database IDs

• CAS Number: 136514-17-5
• MDL Number: MFCD00012287
• Beilstein Number: 5427616
• PubChem SID: 24858823; 160971462
• PubChem CID: 145622

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: 11.494051 Å^3
• Polar Surface Area: 23.79 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 179°C; 79°C
• Flash Point: 174.2 °F; 78°C; 78°C(172°F); 79 °C
• Density: 1.359; 1.359 g/mL at 25 °C(lit.); 1.36; 1.360
• Refractive Index: 1.4700; 1.471; n20/D 1.4706(lit.)

Safety Information

• Storage Warning: IRRITANT; 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: 9-23-26-36/37
• 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, full-face respirator (US), Gloves, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter

Product Information

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

DETAILS

Sigma Aldrich - 310883

Packaging
1 g in glass bottle