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2,5-Difluorobenzonitrile

2,5-Difluorobenzonitrile structure

CAS No:
64248-64-2
Formula:
C7H3F2N
Chemical Name:
2,5-Difluorobenzonitrile
Synonyms:
Benzonitrile,2,5-difluoro-;2,5-Difluorobenzonitrile
Categories:
Organic Chemistry > Organic Fluorine Compound

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Description

white to light yellow crystal powder

2,5-Difluorobenzonitrile Basic Attributes

Molecular Weight：

139.1

Exact Mass：

139.10

BRN：

2085640

EC Number：

264-753-9

DSSTox ID：

DTXSID20214465

HScode：

2926909090

Characteristics

PSA：

23.8

XLogP3：

Appearance：

White powder.

Density：

1.3±0.1 g/cm3

Melting Point：

33-35 °C(lit.)

Boiling Point：

87-92 °C @ Press: 30 Torr

Flash Point：

172 °F

Refractive Index：

1.486

Storage Conditions：

Store in a tightly closed container. Store in a cool, dry, well-ventilated area away from incompatible substances.

Safety Information

Packing level：

III

Hazard category：

6.1

Transport codes：

UN 1325 4.1/PG 2

wgk germany：

hazard class code：

20/21/22-36/37/38

safety instructions：

26-36/37/39-36/37

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 (93.48%): 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 46 companies from 6 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

2,5-Difluorobenzonitrile Use and Manufacturing

Methods of Manufacturing

General procedure: The starting material 1 (7.0 mmol) was dissolved in 40 mL DMSO, and the mixture was heated and kept at 75 C for 20 min under stirring. After that sodium sulfide nonahydrate (10.5 mmol) was added to the solution in batch and the reaction continued under 75 C for 2 h. The reaction was then monitored by TLC and cooled to room temperature. The crude product was further extracted three times by using water and ethyl acetate. The aqueous layer was then adjusted by hydrochloric acid to a pH value of 3-4. Enough water was added and intermediate 2 precipitated out subsequently. The resulting solid 2 was filtered out in 75%-90% yields (Some of them were hard to purify and were used directly for the next reaction). Characterizations for 2 were listed in Table S2.

Uses

Mainly used in paper glazing, wood, bamboo adhesives, and widely used in light industry such as playing card production, wood processing, furniture manufacturing.

Computed Properties

Molecular Weight:139.10
XLogP3:2
Hydrogen Bond Acceptor Count:3
Exact Mass:139.02335542
Monoisotopic Mass:139.02335542
Topological Polar Surface Area:23.8
Heavy Atom Count:10
Complexity:160
Covalently-Bonded Unit Count:1
Compound Is Canonicalized:Yes

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CAS No.: 64248-64-2

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CAS No.: 64248-64-2

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