5-Bromo-2-nitrothiazole - ≥95% , CAS No.182692-69-9

CAS: 182692-69-9 Cat. No.: B587785 Summenformel: C₃HBrN₂O₂S Molekulargewicht: 209.02 EG-Nummer: 879-579-4

GRADE & PURITY ≥95%

Storage

Store at 2-8°C,Argon charged

Shipped In

Wet ice

Specifications

Spezifikationen & Reinheit

≥95%

Storage

Store at 2-8°C,Argon charged

Verschickt in

Wet ice

Dieses Produkt erfordert Kühlkettenversand. Grundversand und andere Economy-Optionen sind nicht verfügbar.

Reinheit

≥95%

Namen und Kennungen

• Pubchem Sid: 508809965
• Kanonisches Lächeln: C1=C(SC(=N1)[N+](=O)[O-])Br
• IUPAC Name: 5-bromo-2-nitro-1,3-thiazole
• InChIKey: RTBUHHOZDGNXDE-UHFFFAOYSA-N
• INCHI: 1S/C3HBrN2O2S/c4-2-1-5-3(9-2)6(7)8/h1H
• Isomere SMILES: C1=C(SC(=N1)[N+](=O)[O-])Br
• Molekulargewicht: 209.02
• Reaxy-Rn: 126796
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=126796&ln=

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Klasse: Azoles
• Subclass: Thiazoles
• Intermediate Tree Nodes: Not available
• Direct Parent: Nitrothiazoles
• Alternative Parents: Nitroaromatic compounds 2,5-disubstituted thiazoles Aryl bromides Heteroaromatic compounds Propargyl-type 1,3-dipolar organic compounds Organic oxoazanium compounds Azacyclic compounds Organonitrogen compounds Organobromides Organic salts Organic oxides Hydrocarbon derivatives Organic cations
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Nitroaromatic compound - Nitrothiazole - 2,5-disubstituted 1,3-thiazole - Aryl bromide - Aryl halide - Heteroaromatic compound - C-nitro compound - Organic nitro compound - Azacycle - Organic oxoazanium - Allyl-type 1,3-dipolar organic compound - Propargyl-type 1,3-dipolar organic compound - Organic 1,3-dipolar compound - Organonitrogen compound - Organobromide - Organohalogen compound - Organic nitrogen compound - Organic oxygen compound - Organic oxide - Hydrocarbon derivative - Organic salt - Organic cation - Aromatic heteromonocyclic compound
• Beschreibung: This compound belongs to the class of organic compounds known as nitrothiazoles. These are compounds containing a thiazole ring which bears a nitro group.
• 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

Chemische und physikalische Eigenschaften

• Molekulargewicht: 209.020 g/mol
• XLogP3: 2.100
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 0
• Exact Mass: 207.894 Da
• Monoisotopic Mass: 207.894 Da
• Topological Polar Surface Area: 87.000 Ų
• Heavy Atom Count: 9
• Formal Charge: 0
• Complexity: 127.000
• 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