6-Bromo-2-methylbenzothiazole - CAS 5304-21-2

Catalog:	BB028021
Product Name:	6-Bromo-2-methylbenzothiazole
CAS:	5304-21-2
Synonyms:	6-bromo-2-methyl-1,3-benzothiazole

Technical Data

Safety and Hazards

Patents

Computed Properties

IUPAC Name:	6-bromo-2-methyl-1,3-benzothiazole
Description:	6-Bromo-2-methylbenzothiazole (CAS# 5304-21-2) is a useful research chemical.
Molecular Weight:	228.11
Molecular Formula:	C8H6BrNS
Canonical SMILES:	CC1=NC2=C(S1)C=C(C=C2)Br
InChI:	InChI=1S/C8H6BrNS/c1-5-10-7-3-2-6(9)4-8(7)11-5/h2-4H,1H3
InChI Key:	NPBQNFVPWXRIGG-UHFFFAOYSA-N
Boiling Point:	299.1 °C at 760 mmHg
Density:	1.644 g/cm³
Appearance:	Brown solid
MDL:	MFCD00466580
LogP:	3.36720

Publication Number	Title	Priority Date
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KR-20210014859-A	N-heterocyclic compound and organic light emitting device comprising the same	20190731

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Related Functional Groups

Oxazole/Thiazole

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GHS Hazard Statement:	H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral]; H319 (100%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]
Precautionary Statement:	P264, P264+P265, P270, P280, P301+P317, P305+P351+P338, P330, P337+P317, and P501
Signal Word:	Warning

Complexity:	153
Compound Is Canonicalized:	Yes
Covalently-Bonded Unit Count:	1
Defined Atom Stereocenter Count:	0
Defined Bond Stereocenter Count:	0
Exact Mass:	226.94043
Formal Charge:	0
Heavy Atom Count:	11
Hydrogen Bond Acceptor Count:	2
Hydrogen Bond Donor Count:	0
Isotope Atom Count:	0
Monoisotopic Mass:	226.94043
Rotatable Bond Count:	0
Topological Polar Surface Area:	41.1
Undefined Atom Stereocenter Count:	0
Undefined Bond Stereocenter Count:	0
XLogP3:	3.5