5-Bromo-1H-benzotriazole - CAS 32046-62-1

Catalog:	BB021141
Product Name:	5-Bromo-1H-benzotriazole
CAS:	32046-62-1
Synonyms:	5-bromo-2H-benzotriazole; 5-bromo-2H-benzotriazole

Technical Data

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Computed Properties

IUPAC Name:	5-bromo-2H-benzotriazole
Description:	5-Bromo-1H-benzotriazole (CAS# 32046-62-1) is a useful research chemical.
Molecular Weight:	198.02
Molecular Formula:	C6H4BrN3
Canonical SMILES:	C1=CC2=NNN=C2C=C1Br
InChI:	InChI=1S/C6H4BrN3/c7-4-1-2-5-6(3-4)9-10-8-5/h1-3H,(H,8,9,10)
InChI Key:	BQCIJWPKDPZNHD-UHFFFAOYSA-N
Boiling Point:	340.2 °C at 760 mmHg
Purity:	96 %
Density:	1.894 g/cm³
MDL:	MFCD00464510
LogP:	1.72040

Publication Number	Title	Priority Date
WO-2021153122-A1	Treatment solution and method for treating treatment object	20200128
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CN-111235597-A	Synthesis method of nitroazole energetic compound	20190926

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GHS Hazard Statement:	H302+H312+H332 (50%): Harmful if swallowed, in contact with skin or if inhaled [Warning Acute toxicity, oral; acute toxicity, dermal; acute toxicity, inhalation]
Precautionary Statement:	P261, P264, P270, P271, P280, P301+P312, P302+P352, P304+P312, P304+P340, P305+P351+P338, P312, P321, P322, P330, P332+P313, P337+P313, P362, P363, P403+P233, P405, and P501
Signal Word:	Warning

Complexity:	130
Compound Is Canonicalized:	Yes
Covalently-Bonded Unit Count:	1
Defined Atom Stereocenter Count:	0
Defined Bond Stereocenter Count:	0
Exact Mass:	196.95886
Formal Charge:	0
Heavy Atom Count:	10
Hydrogen Bond Acceptor Count:	2
Hydrogen Bond Donor Count:	1
Isotope Atom Count:	0
Monoisotopic Mass:	196.95886
Rotatable Bond Count:	0
Topological Polar Surface Area:	41.6 Å²
Undefined Atom Stereocenter Count:	0
Undefined Bond Stereocenter Count:	0
XLogP3:	1.7