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172876-96-9

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Basic Information
CAS No.: 172876-96-9
Name: 1,2-BENZIODOXOLE-1(3H)-CARBONITRILE
Article Data: 9
Molecular Structure:
Molecular Structure of 172876-96-9 (1,2-BENZIODOXOLE-1(3H)-CARBONITRILE)
Formula: C8H4INO2
Molecular Weight: 273.03
Synonyms: NSC687712;3-Oxo-1,2-benziodoxole-1(3H)-carbonitrile;
Melting Point: 173-175 °C (decomp)
Hazard Symbols: Xi
PSA: 50.09000
LogP: 1.92908
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Specification

The 1,2-Benziodoxole-1(3H)-carbonitrile, 3-oxo-, with the CAS registry number 172876-96-9, is also called 3-Oxo-3H-1-λ-3-benzo[d][1,2]iodoxole-1-carbonitrile. It is a kind of irritant chemical, and the molecular formula of the chemical is C8H4INO2.

The characteristics of 1,2-Benziodoxole-1(3H)-carbonitrile, 3-oxo- are as followings: (1)#H bond acceptors: 3; (2)#H bond donors: 0; (3)#Freely Rotating Bonds: 0; (4)Polar Surface Area: 50.09 Å2.

Addtionally, the following datas could be converted into the molecular structure:
(1)SMILES: c1ccc2c(c1)C(=O)OI2C#N
(2)InChI: InChI=1/C8H4INO2/c10-5-9-7-4-2-1-3-6(7)8(11)12-9/h1-4H
(3)InChIKey: AOTJNSUBRSAHHW-UHFFFAOYAC