2,6-difluorobenzonitrile

• ChemBase ID: 70135
• Molecular Formular: C7H3F2N
• Molecular Mass: 139.1022264
• Monoisotopic Mass: 139.02335554
• SMILES: C(#N)c1c(cccc1F)F
• Canonical SMILES: N#Cc1c(F)cccc1F
• InChI: InChI=1S/C7H3F2N/c8-6-2-1-3-7(9)5(6)4-10/h1-3H
• InChIKey: BNBRIFIJRKJGEI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,6-difluorobenzonitrile
• IUPAC Traditional name: 2,6-difluorobenzonitrile
• Synonyms: 2,6-Difluorobenzonitrile; 2,6-Difluorobenzonitrile; 2,6-Difluorobenzonitrile 99%; 2,6-二氟苯甲腈; 2,6-二氟苯腈

Database IDs

• CAS Number: 1897-52-5
• EC Number: 217-589-7
• MDL Number: MFCD00001778
• Beilstein Number: 2045292
• PubChem SID: 24851242; 162035860
• PubChem CID: 74695

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 2.1147459
• LogD (pH = 7.4): 2.1147459
• Log P: 2.1147459
• Molar Refractivity: 32.2124 cm^3
• Polarizability: 11.613315 Å^3
• Polar Surface Area: 23.79 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: DMSO; Methanol
• Apperance: Off-White Low Melting Solid
• Melting Point: 25-27°C; 25-28 °C(lit.); 25-32°C; 28-32°C
• Boiling Point: 197-198 °C; 197-198°C; 197-198°C
• Flash Point: 194 °F; 80°C; 80°C(176°F); 90 °C
• Density: 1.246; 1.246 g/mL at 25 °C(lit.)
• Refractive Index: 1.4875; n20/D 1.4875(lit.)

Safety Information

• Storage Condition: -20°C Freezer, Under Inert Atmosphere
• Storage Warning: IRRITANT; Toxic/Harmful/Irritant
• European Hazard Symbols: X; Harmful (Xn)
• 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: 26-36; 26-36/37
• TSCA Listed: false; 是
• GHS Pictograms: GHS06; GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H302-H312-H315-H319-H332-H335; H331-H302-H312-H315-H319-H335
• GHS Precautionary statements: P261-P280-P305 + P351 + P338; P261-P305+P351+P338-P302+P352-P321-P405-P501A
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

Product Information

• Purity: ≥99.0% (GC); 95+%; 97%; 98%
• Grade: puriss.
• Linear Formula: F2C6H3CN

DETAILS

Apollo Scientific Ltd - PC2680

Reaction with guanidine carbonate gives 2,4-diamino-5-fluoroquinazoline, J. Hetero. Chem., 1988, 25, 1173

Sigma Aldrich - 186783

Packaging
10, 50 g in glass bottle

Toronto Research Chemicals - D446040

2,6-Difluorobenzonitrile is a halogenated benzonitrile with fungacidal activity. 2,6-Difluorobenzonitrile is the difluoro analogue of the herbicide Dichlobenil.

REFERENCES

• Turner, N.J.: Curr. Top. Plant Sci., 50 (1969)
• Vosahlova, J. et al.: Pest Sci., 49, 303 (1969)