4-Bromo-2-cyanothiazole - CAS 1017781-52-0

Catalog:	BB000654
Product Name:	4-Bromo-2-cyanothiazole
CAS:	1017781-52-0
Synonyms:	4-bromo-2-thiazolecarbonitrile; 4-bromo-1,3-thiazole-2-carbonitrile

Technical Data

Safety and Hazards

Patents

Computed Properties

IUPAC Name:	4-bromo-1,3-thiazole-2-carbonitrile
Description:	4-Bromo-2-cyanothiazole (CAS# 1017781-52-0) is a compound useful in organic synthesis.
Molecular Weight:	189.03
Molecular Formula:	C4HBrN2S
Canonical SMILES:	C1=C(N=C(S1)C#N)Br
InChI:	InChI=1S/C4HBrN2S/c5-3-2-8-4(1-6)7-3/h2H
InChI Key:	WFYKPCQOWNXQCK-UHFFFAOYSA-N
Storage:	Inert atmosphere, 2-8 ℃
LogP:	1.77728

Publication Number	Title	Priority Date
CN-111848601-A	Compound containing condensed ring, application thereof and pharmaceutical composition containing compound	20190430
WO-2020221074-A1	Compound containing fused ring, use thereof and pharmaceutical composition containing same	20190430
AU-2018238892-A1	Peptide compound and method for producing same, composition for screening use, and method for selecting peptide compound	20170321
BR-112019019829-A2	peptide compound and method for producing the same, composition for screening use and method for selecting peptide compound	20170321
CA-3057419-A1	Peptide compound and method for producing same, composition for screening use, and method for selecting peptide compound	20170321

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GHS Hazard Statement:	H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral]
Precautionary Statement:	P260, P261, P264, P270, P271, P280, P301+P312, P302+P352, P304+P312, P304+P340, P305+P351+P338, P309+P311, P312, P321, P322, P330, P332+P313, P337+P313, P362, P363, P405, and P501
Signal Word:	Warning

Complexity:	129
Compound Is Canonicalized:	Yes
Covalently-Bonded Unit Count:	1
Defined Atom Stereocenter Count:	0
Defined Bond Stereocenter Count:	0
Exact Mass:	187.90438
Formal Charge:	0
Heavy Atom Count:	8
Hydrogen Bond Acceptor Count:	3
Hydrogen Bond Donor Count:	0
Isotope Atom Count:	0
Monoisotopic Mass:	187.90438
Rotatable Bond Count:	0
Topological Polar Surface Area:	64.9 Å²
Undefined Atom Stereocenter Count:	0
Undefined Bond Stereocenter Count:	0
XLogP3:	2