3-Bromo-4-methylbenzonitrile
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3-Bromo-4-methylbenzonitrile
structure -
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CAS No:
42872-74-2
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Formula:
C8H6BrN
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Chemical Name:
3-Bromo-4-methylbenzonitrile
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Synonyms:
3-BROMO-4-METHYLBENZONITRILE97;3-Bromo-4-methylbenzonitrile 98%;3-Bromo-4-methylbenzonitrile;4-methyl-3-bromobenzonitrile;2-Bromo-4-cyanotoluene, 3-Bromo-p-tolunitrile;Benzonitrile, 3-bromo-4-methyl-;Bromo-4-methyl-benzonitrile
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CAS No:
Characteristics
23.8
2.7
UN 3439
1.5±0.1 g/cm3
41-45 °C(lit.)
259°C at 760 mmHg
>230 °F
1.591
Insoluble in water.
Safety Information
III
6.1
UN3439
3
20/21/22
36
Xn,Xi
Harmful
P280
H302-H312-H332
|Warning|H302 (97.87%): 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 47 companies from 5 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.
3-Bromo-4-methylbenzonitrile Use and Manufacturing
To a mixture of 4-methylbenzonitrile (168 g, 1.46 mol) in HConcentrated sulfuric acid (20 mL) was added into water (20 mL) to prepare sulfuric acid solution, and the resulting solution was then added with 4-methylbenzonitrile (5.86 g, 50.0 mmol) and NBS (8.9 g, 50.0 mmol). The resulting mixture was stirred overnight at room temperature while being protected from light. After filtration, the filter cake was dissolved in ethyl acetate (150 mL), respectively washed with water (30 mL×2), sodium bicarbonate aqueous solution (30 mL) and saturated saline solution (20 mL), and dried with anhydrous sodium sulfate. The solvent was removed by means of reduced pressure distillation, so as to obtain 3-bromo-4-methylbenzonitrile (57) (6.78 g), with a yield of 69.2percent.
Computed Properties
Molecular Weight:196.04
XLogP3:2.7
Hydrogen Bond Acceptor Count:1
Exact Mass:194.96836
Monoisotopic Mass:194.96836
Topological Polar Surface Area:23.8
Heavy Atom Count:10
Complexity:158
Covalently-Bonded Unit Count:1
Compound Is Canonicalized:Yes
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Business licensedTrader Supplier of pharmaceutical intermediates,excipients,plant extracts,food additives,CDMO,fine cheimcals,Octadecanedioic acid,Eicosanedioic AcidInquiryCAS No.: 42872-74-2Grade: Pharmaceutical GradeContent: 99% -
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