1,3-Benzodioxole-5-acetonitrile
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1,3-Benzodioxole-5-acetonitrile
structure -
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CAS No:
4439-02-5
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Formula:
C9H7NO2
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Chemical Name:
1,3-Benzodioxole-5-acetonitrile
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Synonyms:
1,3-Benzodioxole-5-acetonitrile;Acetonitrile,[3,4-(methylenedioxy)phenyl]-;Homopiperonylonitrile;5-Cyanomethyl-1,3-benzodioxole;3,4-Methylenedioxybenzyl cyanide;[3,4-(Methylenedioxy)phenyl]acetonitrile;Piperonylacetonitrile;(Benzo[1,3]dioxol-5-yl)acetonitrile;Benzodioxole-5-acetonitrile;(Benzodioxol-5-yl)acetonitrile;Piperonyl cyanide;2-(Benzo[d][1,3]dioxol-5-yl)acetonitrile;2-(3,4-Methylenedioxyphenyl)acetonitrile;2-(1,3-Benzodioxol-5-yl)acetonitrile;2-(2H-1,3-Benzodioxol-5-yl)acetonitrile;2-(1,3-Dioxaindan-5-yl)acetonitrile
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CAS No:
1,3-Benzodioxole-5-acetonitrile Basic Attributes
161.16
161.16
7739
224-655-9
DTXSID50196149
2932999099
Characteristics
42.2
1.31
Pale yellow low melting solid
1.3±0.1 g/cm3
49 °C
160 °C @ Press: 10 Torr
>230 °F
1.575
Insoluble in water.
Safety Information
III
6.1
3439
3
20/21/22
36-36/37
Xn
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, P312, P322, P330, P363, and P501|Aggregated GHS information provided by 47 companies from 4 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.
1,3-Benzodioxole-5-acetonitrile Use and Manufacturing
Catechol is cyclized with dichloroethane and sodium hydroxide in dimethyl sulfoxide to form a pepper ring, which is then chloromethylated with trioxymethylene and concentrated hydrochloric acid to obtain piperonyl chloride, and then cyanide Sodium cyanide prepared the produ
Used as pharmaceutical intermediate
Computed Properties
Molecular Weight:161.16
XLogP3:1.6
Hydrogen Bond Acceptor Count:3
Rotatable Bond Count:1
Exact Mass:161.047678466
Monoisotopic Mass:161.047678466
Topological Polar Surface Area:42.2
Heavy Atom Count:12
Complexity:208
Covalently-Bonded Unit Count:1
Compound Is Canonicalized:Yes
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