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

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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

Publication Number	Title	Priority Date
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Related Functional Groups

Oxadiazole/Thiadiazole

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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