2-Bromo-4-cyanothiazole - ≥98% , CAS No.848501-90-6

CAS: 848501-90-6 Cat. No.: B579038 Molecular Weight: 189.04 EC Number: 881-453-9

GRADE & PURITY ≥98%

Synonyms

2-BROMO-4-CYANOTHIAZOLE | 2-bromothiazole-4-carbonitrile | 4-Thiazolecarbonitrile, 2-bromo- | EN300-220466 | J-508278 | SCHEMBL3282193 | 2-bromo-1,3-thiazole-4-carbonitrile | MB08173 | AKOS006312128 | AMY4698 | DTXSID70670375 | FT-0647893 | HTVHRNHOLJNKNO

Storage

Store at 2-8°C,Argon charged

Shipped In

Wet ice

Specifications

Synonyms

2-BROMO-4-CYANOTHIAZOLE | 2-bromothiazole-4-carbonitrile | 4-Thiazolecarbonitrile, 2-bromo- | EN300-220466 | J-508278 | SCHEMBL3282193 | 2-bromo-1, 3-thiazole-4-carbonitrile | MB08173 | AKOS006312128 | AMY4698 | DTXSID70670375 | FT-0647893 | HTVHRNHOLJNKNO

Specifications & Purity

≥98%

Storage

Store at 2-8°C, Argon charged

Shipped In

Wet ice

This product requires cold chain shipping. Ground and other economy services are not available.

Purity

≥98%

Names and Identifiers

• Canonical Smiles: C1=C(N=C(S1)Br)C#N
• IUPAC Name: 2-bromo-1,3-thiazole-4-carbonitrile
• InChIKey: HTVHRNHOLJNKNO-UHFFFAOYSA-N
• INCHI: 1S/C4HBrN2S/c5-4-7-3(1-6)2-8-4/h2H
• Isomeric SMILES: C1=C(N=C(S1)Br)C#N
• Molecular Weight: 189.04
• Reaxy-Rn: 22145911
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=22145911&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Class Azoles
      • Subclass Thiazoles

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Class: Azoles
• Subclass: Thiazoles
• Intermediate Tree Nodes: Not available
• Direct Parent: 2,4-disubstituted thiazoles
• Alternative Parents: Aryl bromides Heteroaromatic compounds Nitriles Azacyclic compounds Organobromides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: 2,4-disubstituted 1,3-thiazole - Aryl halide - Aryl bromide - Heteroaromatic compound - Azacycle - Nitrile - Carbonitrile - Organic nitrogen compound - Cyanide - Hydrocarbon derivative - Organonitrogen compound - Organobromide - Organohalogen compound - Aromatic heteromonocyclic compound
• Description: This compound belongs to the class of organic compounds known as 2,4-disubstituted thiazoles. These are compounds containing a thiazole ring substituted at the positions 2 and 3.
• External Descriptors: Not available

Data sources

1. Djoumbou Feunang Y, Eisner R, Knox C, Chepelev L, Hastings J, Owen G, Fahy E, Steinbeck C, Subramanian S, Bolton E, Greiner R, and Wishart DS. ClassyFire: Automated Chemical Classification With A Comprehensive, Computable Taxonomy. Journal of Cheminformatics, 2016, 8:61.

DOI: 10.1186/s13321-016-0174-y

Chemical and Physical Properties

• Molecular Weight: 189.040 g/mol
• XLogP3: 2.000
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 0
• Exact Mass: 187.904 Da
• Monoisotopic Mass: 187.904 Da
• Topological Polar Surface Area: 64.900 Ų
• Heavy Atom Count: 8
• Formal Charge: 0
• Complexity: 129.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 0
• Undefined Atom Stereocenter Count: 0
• Defined Bond Stereocenter Count: 0
• Undefined Bond Stereocenter Count: 0
• The total count of all stereochemical bonds: 0
• Covalently-Bonded Unit Count: 1