2,3-Dichloro-α-oxobenzeneacetonitrile
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2,3-Dichloro-α-oxobenzeneacetonitrile
structure -
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CAS No:
77668-42-9
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Formula:
C8H3Cl2NO
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Chemical Name:
2,3-Dichloro-α-oxobenzeneacetonitrile
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Synonyms:
Benzeneacetonitrile,2,3-dichloro-α-oxo-;2,3-Dichloro-α-oxobenzeneacetonitrile;2,3-Dichlorobenzoyl cyanide;2,3-Dichlorobenzoyl nitrile;2-(2,3-Dichlorophenyl)-2-oxoacetonitrile
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CAS No:
2,3-Dichloro-α-oxobenzeneacetonitrile Basic Attributes
200.02
200.02
278-747-9
3K95NM9ZHZ
DTXSID80228306
2926909090
Safety Information
Xi
Irritant
|Danger|H301 (98.15%): Toxic if swallowed [Danger Acute toxicity, oral]|P261, P264, P270, P272, P273, P280, P301+P310, P302+P352, P305+P351+P338, P321, P330, P333+P313, P337+P313, P363, P391, P405, and P501|Aggregated GHS information provided by 55 companies from 4 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.
2,3-Dichloro-α-oxobenzeneacetonitrile Use and Manufacturing
Synthesis of 2, 3-dichlorobenzoyl cyanide2, 3-Dichlorobenzoyl chloride (20.0 g, 100 mmol) and copper(I) iodide (0.90 g, 4.7 mmol) were suspended in acetonitrile (50 mL) and stirred at room temperature until a yellow homogeneous solution formed. Solid sodium cyanide (5.15 g, 1 10 mmol) was charged within 5 to 8 hours. After complete addition the reaction mixture was stirred for one hour, monitoring completion of the reaction by HPLC. The formed inorganic salts (mainly NaCl) were filtered off and washed with acetonitrile (15 mL). The acetonitrile was distilled off at reduced pressure (about 150 mbar). Sodium metabisulfte (NaExample 6: Synthesis of 2, 3-dichlorobenzoyl cyanide; A reactor was loaded with 350.0 g of 2, 3-dichlorobenzoyl chloride (1.67 moles) and 200.0 g of cuprous cyanide. The mixture was heated to 160-165
2,3-Dichlorobenzoyl Nitrile is an impurity of Lamotrigine (L173250), an anticonvulsant that is used in the treatment of bipolar and depression.
Computed Properties
Molecular Weight:200.02
XLogP3:2.8
Hydrogen Bond Acceptor Count:2
Rotatable Bond Count:1
Exact Mass:198.9591691
Monoisotopic Mass:198.9591691
Topological Polar Surface Area:40.9
Heavy Atom Count:12
Complexity:233
Covalently-Bonded Unit Count:1
Compound Is Canonicalized:Yes
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2,3-Dichloro-α-oxobenzeneacetonitrile
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