5-Bromo-1,3,4-thiadiazole-2-carbonitrile - CAS 916889-37-7

Catalog:	BB040317
Product Name:	5-Bromo-1,3,4-thiadiazole-2-carbonitrile
CAS:	916889-37-7
Synonyms:	5-bromo-1,3,4-thiadiazole-2-carbonitrile; 5-bromo-1,3,4-thiadiazole-2-carbonitrile

Technical Data

Safety and Hazards

Patents

Computed Properties

IUPAC Name:	5-bromo-1,3,4-thiadiazole-2-carbonitrile
Description:	5-Bromo-1,3,4-thiadiazole-2-carbonitrile (CAS# 916889-37-7 ) is a useful research chemical.
Molecular Weight:	190.02
Molecular Formula:	C3BrN3S
Canonical SMILES:	C(#N)C1=NN=C(S1)Br
InChI:	InChI=1S/C3BrN3S/c4-3-7-6-2(1-5)8-3
InChI Key:	OIQMOCBYXIIUPS-UHFFFAOYSA-N
Boiling Point:	290.4±23.0 °C (760 mmHg)
Density:	2.14±0.1 g/cm³(20 °C , 760mmH g)
LogP:	1.17228

Publication Number	Title	Priority Date
CA-3037064-A1	Spirocyclic compounds	20161005
JP-2019534261-A	Spiro ring compounds	20161005
TW-201817732-A	Spiro compound	20161005
US-2020207776-A1	Spirocyclic compounds	20161005
US-10934304-B2	Spirocyclic compounds	20161005

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Related Functional Groups

Nitrogen Compounds

[1427004-19-0]
DBCO-PEG4-NHS ester
[32894-07-8]
Benzyl thioacetimidate hydrochloride
[333311-69-6]
1-(4-Bromobenzyl)-3,5-dimethyl-4-nitro-1H-pyrazole
[78056-67-4]
2-(1-Benzyl-4-piperidyl)acetonitrile
[13021-14-2]
2,4,6-Trimethyl-N-methylaniline
[916792-07-9]
2-Bromo-4-fluoro-5-methylbenzonitrile

GHS Hazard Statement:	H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral]
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:	188.89963
Formal Charge:	0
Heavy Atom Count:	8
Hydrogen Bond Acceptor Count:	4
Hydrogen Bond Donor Count:	0
Isotope Atom Count:	0
Monoisotopic Mass:	188.89963
Rotatable Bond Count:	0
Topological Polar Surface Area:	77.8 Å²
Undefined Atom Stereocenter Count:	0
Undefined Bond Stereocenter Count:	0
XLogP3:	1.4