4-Bromo-1-methyl-1,2,3-triazole - CAS 13273-53-5

Catalog:	BB007626
Product Name:	4-Bromo-1-methyl-1,2,3-triazole
CAS:	13273-53-5
Synonyms:	4-bromo-1-methyltriazole; 4-bromo-1-methyltriazole

Technical Data

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Computed Properties

IUPAC Name:	4-bromo-1-methyltriazole
Description:	4-Bromo-1-methyl-1,2,3-triazole (CAS# 13273-53-5) is a useful research chemical.
Molecular Weight:	161.99
Molecular Formula:	C3H4BrN3
Canonical SMILES:	CN1C=C(N=N1)Br
InChI:	InChI=1S/C3H4BrN3/c1-7-2-3(4)5-6-7/h2H,1H3
InChI Key:	RQZZFHDFPSNDKV-UHFFFAOYSA-N
Boiling Point:	227.32 °C at 760 mmHg
Density:	1.934 g/cm³
Storage:	Keep in dark place, Inert atmosphere, 2-8 °C
LogP:	0.57760

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WO-2021204923-A1	Antiviral agents	20200409
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GHS Hazard Statement:	H302 (50%): 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:	160.95886
Formal Charge:	0
Heavy Atom Count:	7
Hydrogen Bond Acceptor Count:	2
Hydrogen Bond Donor Count:	0
Isotope Atom Count:	0
Monoisotopic Mass:	160.95886
Rotatable Bond Count:	0
Topological Polar Surface Area:	30.7 Å²
Undefined Atom Stereocenter Count:	0
Undefined Bond Stereocenter Count:	0
XLogP3:	0.7