3,5,6-Trichloro-1,2,4-triazine - CAS 873-41-6

Catalog:	BB038387
Product Name:	3,5,6-Trichloro-1,2,4-triazine
CAS:	873-41-6
Synonyms:	3,5,6-trichloro-1,2,4-triazine; 3,5,6-trichloro-1,2,4-triazine

Technical Data

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Computed Properties

IUPAC Name:	3,5,6-trichloro-1,2,4-triazine
Description:	3,5,6-Trichloro-1,2,4-triazine (CAS# 873-41-6) is a compound useful in organic synthesis.
Molecular Weight:	184.41
Molecular Formula:	C3Cl3N3
Canonical SMILES:	C1(=C(N=NC(=N1)Cl)Cl)Cl
InChI:	InChI=1S/C3Cl3N3/c4-1-2(5)8-9-3(6)7-1
InChI Key:	YHKUFWFVZIIVDL-UHFFFAOYSA-N
Boiling Point:	337.3 °C at 760 mmHg
Density:	1.757 g/cm³
MDL:	MFCD09033774
LogP:	1.83180

Publication Number	Title	Priority Date
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Related Functional Groups

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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:	100
Compound Is Canonicalized:	Yes
Covalently-Bonded Unit Count:	1
Defined Atom Stereocenter Count:	0
Defined Bond Stereocenter Count:	0
Exact Mass:	182.915780
Formal Charge:	0
Heavy Atom Count:	9
Hydrogen Bond Acceptor Count:	3
Hydrogen Bond Donor Count:	0
Isotope Atom Count:	0
Monoisotopic Mass:	182.915780
Rotatable Bond Count:	0
Topological Polar Surface Area:	38.7 Å²
Undefined Atom Stereocenter Count:	0
Undefined Bond Stereocenter Count:	0
XLogP3:	2.1