5-Bromo-2,1,3-benzothiadiazole - CAS 1753-75-9

Catalog:	BB013134
Product Name:	5-Bromo-2,1,3-benzothiadiazole
CAS:	1753-75-9
Synonyms:	5-bromo-2,1,3-benzothiadiazole

Technical Data

Safety and Hazards

Patents

Computed Properties

IUPAC Name:	5-bromo-2,1,3-benzothiadiazole
Description:	5-Bromo-2,1,3-benzothiadiazole (CAS# 1753-75-9) is a useful research chemical.
Molecular Weight:	215.07
Molecular Formula:	C6H3BrN2S
Canonical SMILES:	C1=CC2=NSN=C2C=C1Br
InChI:	InChI=1S/C6H3BrN2S/c7-4-1-2-5-6(3-4)9-10-8-5/h1-3H
InChI Key:	LLCRUZDFDGTAAN-UHFFFAOYSA-N
Boiling Point:	272.2 °C at 760 mmHg
Purity:	95 %
Density:	1.859 g/cm³
LogP:	2.45380

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Related Functional Groups

Oxadiazole/Thiadiazole

[1170088-37-5]
Ethyl 3-(2-(1H-pyrazol-1-yl)propyl)-1,2,4-oxadiazole-5-carboxylate
[1171327-12-0]
Ethyl 3-(2-(3,5-dimethyl-4-nitro-1H-pyrazol-1-yl)ethyl)-1,2,4-oxadiazole-5-carboxylate
[1172750-87-6]
Ethyl 3-(2-(5-cyclopropyl-3-(trifluoromethyl)-1H-pyrazol-1-yl)ethyl)-1,2,4-oxadiazole-5-carboxylate
[261626-93-1]
Ethyl 3-(2-thienyl)-1,2,4-oxadiazole-5-carboxylate
[478030-57-8]
Ethyl 3-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazole-5-carboxylate
[18212-20-9]
Ethyl 4-methyl-1,2,3-thiadiazole-5-carboxylate

GHS Hazard Statement:	H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral]
Precautionary Statement:	P264, P270, P280, P301+P312, P305+P351+P338, P330, P337+P313, and P501
Signal Word:	Warning

Complexity:	133
Compound Is Canonicalized:	Yes
Covalently-Bonded Unit Count:	1
Defined Atom Stereocenter Count:	0
Defined Bond Stereocenter Count:	0
Exact Mass:	213.92003
Formal Charge:	0
Heavy Atom Count:	10
Hydrogen Bond Acceptor Count:	3
Hydrogen Bond Donor Count:	0
Isotope Atom Count:	0
Monoisotopic Mass:	213.92003
Rotatable Bond Count:	0
Topological Polar Surface Area:	54 Å²
Undefined Atom Stereocenter Count:	0
Undefined Bond Stereocenter Count:	0
XLogP3:	2.5