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2-THENOYLACETONITRILE

2-THENOYLACETONITRILE structure

CAS No:
33898-90-7
Formula:
C7H5NOS
Chemical Name:
2-THENOYLACETONITRILE
Synonyms:
BUTTPARK 33\12-71;3-OXO-3-(2-THIENYL)PROPANENITRILE;3-OXO-3-(THIOPHEN-2-YL)PROPANENITRILE;3-OXO-3-THIOPHEN-2-YL-PROPIONITRILE;2-THENOYLACETONITRILE;2-THIENOYLACETONITRILE;TIMTEC-BB SBB005814;3-Oxo-3-(2-thienyl)propionitrile
Categories:
Pharmaceutical Intermediates > Heterocyclic Compound

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Description

white to light yellow crystal powder

2-THENOYLACETONITRILE Basic Attributes

Molecular Weight：

151.19

Exact Mass：

151.009186

BRN：

111990

DSSTox ID：

DTXSID50187517

HScode：

29349990

Characteristics

PSA：

69.1

XLogP3：

0.56

Appearance：

white to light yellow crystal powder

Density：

1.3±0.1 g/cm3

Melting Point：

112 °C

Boiling Point：

338.3±22.0 °C at 760 mmHg

Flash Point：

158.4±22.3 °C

Refractive Index：

1.565

Safety Information

Packing level：

III

Hazard category：

6.1

Transport codes：

3276

wgk germany：

hazard class code：

20/21/22-41-22

safety instructions：

36/37-39-26

Marks：

Precautionary statement(s)：

P280-P305 + P351 + P338

Hazard Statements：

H302-H318

GHS Classification：

|Danger|H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral]|P264, P270, P280, P301+P312, P305+P351+P338, P310, P330, and P501|Aggregated GHS information provided by 42 companies from 2 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

Computed Properties

Molecular Weight:151.19
XLogP3:1.1
Hydrogen Bond Acceptor Count:3
Rotatable Bond Count:2
Exact Mass:151.00918496
Monoisotopic Mass:151.00918496
Topological Polar Surface Area:69.1
Heavy Atom Count:10
Complexity:181
Covalently-Bonded Unit Count:1
Compound Is Canonicalized:Yes

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