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2,6-Difluorobenzonitrile

2,6-Difluorobenzonitrile structure

CAS No:
1897-52-5
Formula:
C7H3F2N
Chemical Name:
2,6-Difluorobenzonitrile
Synonyms:
Benzonitrile,2,6-difluoro-;2,6-Difluorobenzonitrile
Categories:
Agrochemicals > Pesticide Intermediates

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Description

white to light yellow crystal powder

2,6-Difluorobenzonitrile Basic Attributes

Molecular Weight：

139.1

Exact Mass：

139.10

BRN：

2045292

EC Number：

217-589-7

UNII：

1J58Z42A2E

DSSTox ID：

DTXSID5044609

HScode：

29269095

Characteristics

PSA：

23.8

XLogP3：

1.8

Appearance：

White powder

Density：

1.246 g/mL at 25 °C(lit.)

Melting Point：

31 °C

Boiling Point：

99 °C

Flash Point：

176 °F

Refractive Index：

n 20/D 1.4875(lit.)

Storage Conditions：

Store below +30°C.

Vapor Pressure：

1.23mmHg at 25°C

Safety Information

Packing level：

III

Hazard category：

6.1

Transport codes：

3439

wgk germany：

hazard class code：

20/21/22-36/37/38

safety instructions：

26-36-36/37/39

Marks：

Xn,T,Xi

Hazard note：

Toxic

Stability/Shelf Life：

Stable at room temperature in closed containers under normal storage and handling conditions.

Precautionary statement(s)：

P261-P280-P305 + P351 + P338

Hazard Statements：

H302 + H312 + H332-H315-H319-H335

GHS Classification：

|Warning|H302 (97.94%): Harmful if swallowed [Warning Acute toxicity, oral]|P261, P264, P270, P271, P280, P301+P312, P302+P352, P304+P312, P304+P340, P305+P351+P338, P312, P321, P322, P330, P332+P313, P337+P313, P362, P363, P403+P233, P405, and P501|Aggregated GHS information provided by 98 companies from 10 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

Drug Information

MeSH Entry Terms：

2,6-difluorobenzonitrile

2,6-Difluorobenzonitrile Use and Manufacturing

Methods of Manufacturing

The preparation method is fluorination of 2, 6-dichlorobenzonitrile to obtain 2, 6-difluorobenzonitrile. Alternative solvents include N-methylpyrrolidone, γ-butyrolactone, sulfolane, dimethyl sulfoxide, N, N-dimethylformamide, etc. The catalyst is a quaternary ammonium salt phase transfer catalyst. Preparation example: Add 86g (0.5mol) 2, 6-dichlorobenzonitrile, 87g (1.5mol) anhydrous potassium fluoride, 90mL dimethylformamide and 2.6g PEG-600 to the dry reaction bottle, Stir at 150～160℃ for 10h. Cool to room temperature, add an equal volume of water, separate the organic layer, extract the aqueous layer three times with 150 mL of ether, combine the organic layers, wash with water, dry over anhydrous sodium sulfate, recover the solvent, and distill under reduced pressure to obtain 2, 6-difluoro Benzonitrile. In addition, it can also be fluorinated from 2-chloro-6-nitrobenzonitrile to obtain 2, 6-difluorobenzonitrile.

Uses

2,6-Difluorobenzonitrile is an important intermediate in the synthesis of benzoyl urea pesticides. It is used to synthesize the next intermediate 2,6-difluorobenzamide, and finally obtain hexaflumuron. Pesticides such as chlorfenuron, flufenuron and lufenuron. 2,6-Difluorobenzonitrile is a new pesticide intermediate, mainly used to produce high-efficiency, low-toxicity, and broad-spectrum fluorine-containing benzoyl urea pesticides and herbicide intermediates 2,6-difluorobenzamide . It has also been applied in medicine.

Manufacturing Info：

Benzonitrile, 2,6-difluoro-: ACTIVE

Computed Properties

Molecular Weight:139.10
XLogP3:1.8
Hydrogen Bond Acceptor Count:3
Exact Mass:139.02335542
Monoisotopic Mass:139.02335542
Topological Polar Surface Area:23.8
Heavy Atom Count:10
Complexity:150
Covalently-Bonded Unit Count:1
Compound Is Canonicalized:Yes

Material

Dimethylformamide

Potassium fluoride

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