2,4,6-Trichloronicotinonitrile - CAS 40381-91-7

Catalog:	BB076761
Product Name:	2,4,6-Trichloronicotinonitrile
CAS:	40381-91-7
Synonyms:	2,4,6-Trichloro-3-pyridinecarbonitrile; 3-Cyano-2,4,6-trichloropyridine; 5-Cyano-2,4,6-trichloropyridine

Technical Data

Safety and Hazards

Computed Properties

IUPAC Name:	2,4,6-trichloropyridine-3-carbonitrile
Description:	2,4,6-Trichloronicotinonitrile, is a building block used in chemical synthesis and polymerization of cyanoacetyl chloride.
Molecular Weight:	207.44
Molecular Formula:	C6HCl3N2
Canonical SMILES:	C1=C(C(=C(N=C1Cl)Cl)C#N)Cl
InChI:	InChI=1S/C6HCl3N2/c7-4-1-5(8)11-6(9)3(4)2-10/h1H
InChI Key:	GCNVFPGCHKJKJK-UHFFFAOYSA-N
References:	Schroeter, G., et al. Berichte der Deutschen Chemischen Gesellschaft, Vol. 71B, P: 671:84 (1938).

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GHS Hazard Statement:	H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral]
Precautionary Statement:	P261, P264, P264+P265, P270, P271, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, P319, P321, P330, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501
Signal Word:	Warning

Complexity:	188
Compound Is Canonicalized:	Yes
Covalently-Bonded Unit Count:	1
Defined Atom Stereocenter Count:	0
Defined Bond Stereocenter Count:	0
Exact Mass:	205.920531
Formal Charge:	0
Heavy Atom Count:	11
Hydrogen Bond Acceptor Count:	2
Hydrogen Bond Donor Count:	0
Isotope Atom Count:	0
Monoisotopic Mass:	205.920531
Rotatable Bond Count:	0
Topological Polar Surface Area:	36.7Å²
Undefined Atom Stereocenter Count:	0
Undefined Bond Stereocenter Count:	0
XLogP3:	3.1