3-Chloro-4-methyl-4H-1,2,4-triazole - CAS 56616-87-6

Catalog:	BB029424
Product Name:	3-Chloro-4-methyl-4H-1,2,4-triazole
CAS:	56616-87-6
Synonyms:	3-chloro-4-methyl-1,2,4-triazole; 3-chloro-4-methyl-1,2,4-triazole

Technical Data

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Computed Properties

IUPAC Name:	3-chloro-4-methyl-1,2,4-triazole
Description:	3-Chloro-4-methyl-4H-1,2,4-triazole (CAS# 56616-87-6) is a useful research chemical.
Molecular Weight:	117.54
Molecular Formula:	C3H4ClN3
Canonical SMILES:	CN1C=NN=C1Cl
InChI:	InChI=1S/C3H4ClN3/c1-7-2-5-6-3(7)4/h2H,1H3
InChI Key:	HSTMKBRGFJVXKK-UHFFFAOYSA-N
Boiling Point:	235.2 °C at 760 mmHg
Density:	1.46 g/cm³
LogP:	0.46850

Publication Number	Title	Priority Date
WO-2008074991-A1	Novel herbicides	20061221
US-2002010098-A1	Azolylalkylazole derivatives, their preparation, and their use as pesticides	19991223
US-2004009992-A1	Azolylalkylazole derivatives, their preparation, and their use as pesticides	19991223
DE-4130541-A1	PHOTOPOLYMERIZABLE COMPOSITION	19900913
JP-H0511439-A	Photopolymerizable composition	19900913

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GHS Hazard Statement:	H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral]
Precautionary Statement:	P261, P264, P270, P271, P280, P301+P312, P302+P352, P304+P340, P305+P351+P338, P312, P321, P330, P332+P313, P337+P313, P362, P403+P233, P405, and P501
Signal Word:	Warning

Complexity:	67.2
Compound Is Canonicalized:	Yes
Covalently-Bonded Unit Count:	1
Defined Atom Stereocenter Count:	0
Defined Bond Stereocenter Count:	0
Exact Mass:	117.0093748
Formal Charge:	0
Heavy Atom Count:	7
Hydrogen Bond Acceptor Count:	2
Hydrogen Bond Donor Count:	0
Isotope Atom Count:	0
Monoisotopic Mass:	117.0093748
Rotatable Bond Count:	0
Topological Polar Surface Area:	30.7 Å²
Undefined Atom Stereocenter Count:	0
Undefined Bond Stereocenter Count:	0
XLogP3:	0.4