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HomeProduct name list2-Chlorobenzonitrile

2-Chlorobenzonitrile

  • CAS NO.:873-32-5
  • Empirical Formula: C7H4ClN
  • Molecular Weight: 137.57
  • MDL number: MFCD00001779
  • EINECS: 212-836-5
  • SAFETY DATA SHEET (SDS)
  • Update Date: 2024-12-18 14:08:57
2-Chlorobenzonitrile Structural

What is 2-Chlorobenzonitrile?

Chemical properties

white to light yellow crystal powder. 2-Chlorobenzonitrile [873-32-5], 2-chloro1-cyanobenzene, Mr 137.57, mp 44.8℃, bp (101.3 kPa) 232℃, bp (1.6 kPa) 111.5℃, forms colorless crystals that readily sublime. The crystals are readily soluble in organic solvents, only sparingly soluble in water, and steam volatile.

The Uses of 2-Chlorobenzonitrile

Intermediate for the synthesis of agrochemicals, pharmaceuticals and chemical intermediates. 2-Chlorobenzonitrile is mainly used in the synthesis of dye intermediates 2-cyano-4-nitroaniline, and in the pharmaceutical industry for the synthesis of new anti-malarial drugs such as nitroquine.

The Uses of 2-Chlorobenzonitrile

2-Chlorobenzonitrile is an activated aryl chloride that is commonly used in reactions that involve the Palladium-catalyzed direct arylation of heteroaromatics (e.g. 3-aminopicolinic acid [A627800]). 2-Chlorobenzonitrile and its substituted derivatives (e.g. 2,3-dichloro-6-nitrobenzonitrile [2112-22-3]) also have potential anti-inflammatory properties.

Preparation

2-chlorobenzonitrile is obtained by the reaction of o-chlorobenzoic acid and urea: o-chlorobenzoic acid, sulfamic acid and urea are mixed and heated to about 140℃ and melted, then reacted vigorously under stirring, and a large amount of gas is released, and the temperature automatically rises to 220-230℃ for 2h. Then it is cooled to below 15℃, filtered, and the solids obtained are washed with 3% ammonia and water to neutral, then dried and the finished products are obtained.

Flammability and Explosibility

Not classified

Safety Profile

Poison by intraperitoneal route. Moderately toxic by ingestion. An eye irritant. When heated to decomposition or on contact with water, steam, acid, or acid fumes it emits toxic fumes of Cland CN-. See also NITRILES.

Synthesis

Synthesis_873-32-5
This embodiment includes the following steps: Step 1. Add 14.3g (0.1mol) o-chlorobenzyl alcohol, 3.7g copper-manganese composite catalyst and 1.6g (0.01mol) 2,2,6,6-tetramethylpiperidine oxide into the reaction kettle, Then add an alcohol-water mixed solution made by mixing 33 mL of ethanol and 66 mL of deionized water, Pour ammonia gas into the reactor until the ammonia gas pressure in the reactor is 0.2MPa, and then close the ammonia gas inlet valve. Continue to feed oxygen into the reaction kettle to a pressure of 0.4MPa, and then continue to supply oxygen at this pressure; The copper-manganese composite catalyst consists of 1.7 g (0.01 mol) copper chloride dihydrate and 2.0 g (0.01 mol) manganese chloride tetrahydrate; Turn on the magnetic stirring device in the reaction kettle, and at the same time heat it to the temperature of the system in the reaction kettle at 40??C to perform ammonia oxidation reaction for 4 hours After the reaction is over, the pressure of the reactor is relieved, the product system after the ammoxidation reaction is cooled to 5??C, and 14.0 g of off-white needle-like solids are obtained by suction filtration, namely crude o-chlorobenzonitrile; Step 2: Using 28 mL of alcohol-water mixed solution to recrystallize 14.0 g of the crude o-chlorobenzonitrile obtained in step 1, to obtain white needle-like crystals, namely o-chlorobenzonitrile; The alcohol-water mixed solution is formed by mixing ethanol and deionized water in a volume ratio of 1:2. The o-chlorobenzonitrile prepared in this example was dried and weighed 13.3g; after calculation, The yield of the o-chlorobenzonitrile prepared in this example was 97.1%, and the mass purity of the o-chlorobenzonitrile prepared in the example was 97.5% as determined by gas chromatography.

Purification Methods

Crystallise the nitrile to a constant melting point from *benzene/pet ether (b 40-60o). [Beilstein 9 IV 965.]

Properties of 2-Chlorobenzonitrile

Melting point: 43-46 °C(lit.)
Boiling point: 232 °C(lit.)
Density  1,18 g/cm3
refractive index  1.4530 (estimate)
Flash point: 227 °F
storage temp.  Store below +30°C.
solubility  1g/l
form  Crystalline Solid
color  White to very slightly yellow
BRN  1363916
Exposure limits NIOSH: IDLH 25 mg/m3
CAS DataBase Reference 873-32-5(CAS DataBase Reference)
NIST Chemistry Reference 2-Chlorobenzoic acid nitrile(873-32-5)
EPA Substance Registry System Benzonitrile, 2-chloro- (873-32-5)

Safety information for 2-Chlorobenzonitrile

Signal word Danger
Pictogram(s)
ghs
Skull and Crossbones
Acute Toxicity
GHS06
GHS Hazard Statements H302:Acute toxicity,oral
H311:Acute toxicity,dermal
H319:Serious eye damage/eye irritation
H412:Hazardous to the aquatic environment, long-term hazard
Precautionary Statement Codes P264:Wash hands thoroughly after handling.
P264:Wash skin thouroughly after handling.
P273:Avoid release to the environment.
P280:Wear protective gloves/protective clothing/eye protection/face protection.
P301+P312:IF SWALLOWED: call a POISON CENTER or doctor/physician IF you feel unwell.
P305+P351+P338:IF IN EYES: Rinse cautiously with water for several minutes. Remove contact lenses, if present and easy to do. Continuerinsing.

Computed Descriptors for 2-Chlorobenzonitrile

InChIKey NHWQMJMIYICNBP-UHFFFAOYSA-N

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