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β-Oxo-1,3-benzodioxole-5-propanenitrile

β-Oxo-1,3-benzodioxole-5-propanenitrile structure

CAS No:
96220-14-3
Formula:
C10H7NO3
Chemical Name:
β-Oxo-1,3-benzodioxole-5-propanenitrile
Synonyms:
1,3-Benzodioxole-5-propanenitrile,β-oxo-;Acetonitrile,piperonyloyl-;β-Oxo-1,3-benzodioxole-5-propanenitrile;3-Benzo[1,3]dioxol-5-yl-3-oxopropionitrile;3-(Benzo[d][1,3]dioxol-5-yl)-3-oxopropanenitrile;3-(1,3-Benzodioxol-5-yl)-3-oxopropanenitrile;3-(1,3-Dioxaindan-5-yl)-3-oxopropanenitrile

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β-Oxo-1,3-benzodioxole-5-propanenitrile Basic Attributes

Molecular Weight：

189.17

Exact Mass：

189.17

DSSTox ID：

DTXSID90599099

HScode：

2932999099

Characteristics

PSA：

59.3

XLogP3：

1.51168

Density：

1.331g/cm3

Melting Point：

133-135 °C

Boiling Point：

409.7ºC at 760mmHg

Flash Point：

179.2ºC

Refractive Index：

1.576

Safety Information

Hazard category：

IRRITANT

Precautionary statement(s)：

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, P501

Hazard Statements：

H302

GHS Classification：

|Warning|H302 (100%): 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|The GHS information provided by 1 company from 1 notification to the ECHA C&L Inventory.

Computed Properties

Molecular Weight:189.17
XLogP3:1.2
Hydrogen Bond Acceptor Count:4
Rotatable Bond Count:2
Exact Mass:189.042593085
Monoisotopic Mass:189.042593085
Topological Polar Surface Area:59.3
Heavy Atom Count:14
Complexity:280
Covalently-Bonded Unit Count:1
Compound Is Canonicalized:Yes

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Guide of β-Oxo-1,3-benzodioxole-5-propanenitrile

Basic Attributes
Characteristics
Safety Information
Computed Properties

β-Oxo-1,3-benzodioxole-5-propanenitrile

SDS

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