2,5-Dimethoxybenzonitrile
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2,5-Dimethoxybenzonitrile
structure -
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CAS No:
5312-97-0
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Formula:
C9H9NO2
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Chemical Name:
2,5-Dimethoxybenzonitrile
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Synonyms:
Benzonitrile,2,5-dimethoxy-;2,5-Dimethoxybenzonitrile;2-Cyano-4-methoxyanisole;NSC 27019;2,5-Dimethoxyphenyl cyanide
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CAS No:
Safety Information
III
6.1
3276
3
R20/21/22
S26-S36/37
Xi
P261-P305 + P351 + P338
H315-H319-H335
|Warning|H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]|P261, P264, P271, P280, P302+P352, P304+P340, P305+P351+P338, P312, P321, P332+P313, P337+P313, P362, P403+P233, P405, and P501|Aggregated GHS information provided by 43 companies from 3 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.
2,5-Dimethoxybenzonitrile Use and Manufacturing
General procedure: n-Butyllithium (1.67 M solution in hexane, 2.9 mL, 4.8 mmol) was added dropwise into a solution of 1, 3-dimethoxybenzene (0.55 g, 4.0 mmol) in THF (5 mL) at 0 °C and the mixture was stirred for 2 h at the same temperature. Then, DMF (0.34 mL, 4.4 mmol) was added to the mixture and the obtained mixture was stirred at 0 °C. After 2 h at the same temperature, aq NHGeneral procedure: To an ice cooled solution of N-methylformanilide (2.2 mmol) was added dropwise diphosphoryl chloride (2.2 mmol). The solution was stirred for 30 min at 0 °C, and then 1, 2-dimethoxybenzene (276.3 mg, 2 mmol) in DMF (1.0 mL) was added dropwise. After being stirred for 10 h at 100 °C, IGeneral procedure: BrCClGeneral procedure: n-Butyllithium (1.67 M solution in hexane, 2.9 mL, 4.8 mmol) was added dropwise into a solution of 1, 3-dimethoxybenzene (0.55 g, 4.0 mmol) in THF (5 mL) at 0 °C and the mixture was stirred for 2 h at the same temperature. Then, DMF (0.34 mL, 4.4 mmol) was added to the mixture and the obtained mixture was stirred at 0 °C. After 2 h at the same temperature, aq NHGeneral procedure: To an ice cooled solution of N-methylformanilide (2.2 mmol) was added dropwise diphosphoryl chloride (2.2 mmol). The solution was stirred for 30 min at 0 °C, and then 1, 2-dimethoxybenzene (276.3 mg, 2 mmol) in DMF (1.0 mL) was added dropwise. After being stirred for 10 h at 100 °C, IGeneral procedure: BrCCl
Computed Properties
Molecular Weight:163.17
XLogP3:1.8
Hydrogen Bond Acceptor Count:3
Rotatable Bond Count:2
Exact Mass:163.063328530
Monoisotopic Mass:163.063328530
Topological Polar Surface Area:42.2
Heavy Atom Count:12
Complexity:184
Covalently-Bonded Unit Count:1
Compound Is Canonicalized:Yes
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