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60731-73-9

Basic Information
CAS No.: 60731-73-9
Name: 2,6-Difluorobenzoyl isocyanate
Molecular Structure:
Molecular Structure of 60731-73-9 (2,6-Difluorobenzoyl isocyanate)
Formula: C8H3F2NO2
Molecular Weight: 183.11
Synonyms: 2,6-difluoro-N-(oxomethylidene)benzamide;2,6-Difluorobenzoylisocyanate;
EINECS:
Density: 1.32 g/cm3
Melting Point: 140-143.3 °C
Boiling Point: 216.9 °C at 760 mmHg
Flash Point: 81.5 °C
Solubility:
Appearance: white crystalline solid
Hazard Symbols: HarmfulXn
Risk Codes: 36/37/38-20/21/22
Safety: 36/37/39-26
Transport Information:
PSA: 46.50000
LogP: 1.44080
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    Molecular Formula C8H3F2NO2 Molecular Weight 183.11 CAS Registry Number 60731-73-9 Name2,6-Difluorobenzoyl isocyanateMolec…

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    2,6-Difluorobenzoyl isocyanate

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  • 2,6-Difluorobenzoylisocyanate

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    2,6-Difluorobenzoylisocyanate

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  • 2,6-Difluorobenzoyl isocyanate

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    2,6-Difluorobenzoyl isocyanate

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Specification

The IUPAC name od this chemical is 2,6-difluorobenzoyl isocyanate. With the CAS registry number 60731-73-9, it is also named as benzoyl isocyanate, 2,6-difluoro-. It is oily liquid which is soluble in toluene, xylene and other solvents. And it decomposes with water. Additionally, this chemical should be seaed in the container and stored at the temperature of 0-6 °C.

The other characteristics of this product can be summarized as: (1)ACD/LogP: 1.50; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 1.49; (4)ACD/LogD (pH 7.4): 1.49; (5)ACD/BCF (pH 5.5): 8.06; (6)ACD/BCF (pH 7.4): 8.06; (7)ACD/KOC (pH 5.5): 154.97; (8)ACD/KOC (pH 7.4): 154.97; (9)#H bond acceptors: 3; (10)#H bond donors: 0; (11)#Freely Rotating Bonds: 2; (12)Index of Refraction: 1.511; (13)Molar Refractivity: 41.36 cm3; (14)Molar Volume: 137.9 cm3; (15)Polarizability: 16.39×10-24 cm3; (16)Surface Tension: 36.8 dyne/cm; (17)Enthalpy of Vaporization: 45.32 kJ/mol; (18)Vapour Pressure: 0.137 mmHg at 25°C; (19)Rotatable Bond Count: 1; (20)Exact Mass: 183.013185; (21)MonoIsotopic Mass: 183.013185; (22)Topological Polar Surface Area: 46.5; (23)Heavy Atom Count: 13; (24)Complexity: 241.

Preparation of 2,6-Difluorobenzoyl isocyanate: It can be obtained by the reaction of 2,6-difluorobenzamide and oxalyl chloride. Adding 2,6-difluorobenzamide and solvent in enamel reactor, then dropping oxalyl chloride under stirring. Finally, heating to remove solvent.

Uses of 2,6-Difluorobenzoyl isocyanate: It can be used as intermediate of benzoylurea insecticide such as Hexaflumuron, Diflubenzuron, Flufenoxuron, Fluazuron. It also can react with pyrimidin-2-ylamine to get N-(2,6-Difluorbenzoyl)-N'-(pyrimidin-2-yl)harnstoff. This reaction needs solvent toluene at ambient temperature. The reaction time is 1 hour. The yield is 55%.

When you are using this chemical, please be cautious about it as the following:
It is not only harmful by inhalation, in contact with skin and if swallowed, but also irritating to eyes, respiratory system and skin. In case of contact with eyes, rinse immediately with plenty of water and seek medical advice. If you want to contact this product, you must wear suitable protective clothing, gloves and eye/face protection.

People can use the following data to convert to the molecule structure.
1. SMILES:O=C(\N=C=O)c1c(F)cccc1F
2. InChI:InChI=1/C8H3F2NO2/c9-5-2-1-3-6(10)7(5)8(13)11-4-12/h1-3H