2-Bromo-5-methyl-1,3,4-thiadiazole - CAS 54044-79-0

Catalog:	BB028470
Product Name:	2-Bromo-5-methyl-1,3,4-thiadiazole
CAS:	54044-79-0
Synonyms:	2-bromo-5-methyl-1,3,4-thiadiazole

Technical Data

Safety and Hazards

Patents

Computed Properties

IUPAC Name:	2-bromo-5-methyl-1,3,4-thiadiazole
Description:	2-Bromo-5-methyl-1,3,4-thiadiazole (CAS# 54044-79-0) is a useful research chemical.
Molecular Weight:	179.04
Molecular Formula:	C3H3N2BrS
Canonical SMILES:	CC1=NN=C(S1)Br
InChI:	InChI=1S/C3H3BrN2S/c1-2-5-6-3(4)7-2/h1H3
InChI Key:	NSMKWTGDPQHTDH-UHFFFAOYSA-N
Boiling Point:	242 °C at 760 mmHg
Purity:	95 %
Density:	1.83 g/cm³
MDL:	MFCD00518965
LogP:	1.60900

Publication Number	Title	Priority Date
CN-111995548-A	Preparation method of cyano tertiary amine	20200825
WO-2021145401-A1	Spiroheterocyclic derivatives as crhr2 antagonist	20200115
WO-2021055744-A1	4-substituted indole and indazole sulfonamido derivatives as parg inhibitors	20190920
WO-2021026047-A1	Heteroaryl pyrrolidine and piperidine orexin receptor agonists	20190808
WO-2020239951-A1	Amino quinazoline derivatives as p2x3 inhibitors	20190531

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Related Functional Groups

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GHS Hazard Statement:	H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral]; H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]; H319 (100%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]; H335 (100%): May cause respiratory irritation [Warning Specific target organ toxicity, single exposure; Respiratory tract irritation]
Precautionary Statement:	P261, P264, P264+P265, P270, P271, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, P319, P321, P330, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501
Signal Word:	Warning

Complexity:	70
Compound Is Canonicalized:	Yes
Covalently-Bonded Unit Count:	1
Defined Atom Stereocenter Count:	0
Defined Bond Stereocenter Count:	0
Exact Mass:	177.92003
Formal Charge:	0
Heavy Atom Count:	7
Hydrogen Bond Acceptor Count:	3
Hydrogen Bond Donor Count:	0
Isotope Atom Count:	0
Monoisotopic Mass:	177.92003
Rotatable Bond Count:	0
Topological Polar Surface Area:	54
Undefined Atom Stereocenter Count:	0
Undefined Bond Stereocenter Count:	0
XLogP3:	1.8