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2-(3-phenylprop-2-ynylidene)propanedinitrile

2-(3-phenylprop-2-ynylidene)propanedinitrile structure

CAS No:
13532-14-4
Formula:
C12H6N2
Chemical Name:
2-(3-phenylprop-2-ynylidene)propanedinitrile
Synonyms:
MALONONITRILE, (3-PHENYL-2-PROPYNYLIDENE)-;13532-14-4;BRN 2575899;3-Phenyl-2-propynylidenemalononitrile;DTXSID50159310;(3-Phenyl-2-propyn-1-ylidene)malononitrile

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2-(3-phenylprop-2-ynylidene)propanedinitrile Basic Attributes

Molecular Weight：

178.19 g/mol

Exact Mass：

178.053098200 g/mol

DSSTox ID：

DTXSID50159310

Characteristics

PSA：

47.6 Å²

XLogP3：

2.01166

Melting Point：

87 - 88 °C (petroleum ether)

Toxicity

Name	Type of Test	Exposure Route	Species Observed	Dose/Duration	Toxic Effects	Reference
ACUTE TOXICITY DATA	LD50 - Lethal dose, 50 percent kill	Intravenous	Rodent - mouse	5600 ug/kg	Details of toxic effects not reported other than lethal dose value--	U.S. Army Armament Research & Development Command, Chemical Systems Laboratory, NIOSH Exchange Chemicals. (Aberdeen Proving Ground, MD 21010) Volume(issue)/page/year: NX#07673

Computed Properties

Molecular Weight:178.19
XLogP3:2.4
Hydrogen Bond Acceptor Count:2
Rotatable Bond Count:1
Exact Mass:178.053098200
Monoisotopic Mass:178.053098200
Topological Polar Surface Area:47.6
Heavy Atom Count:14
Complexity:361
Covalently-Bonded Unit Count:1
Compound Is Canonicalized:Yes

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Guide of 2-(3-phenylprop-2-ynylidene)propanedinitrile

Basic Attributes
Characteristics
Toxicity
Computed Properties

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