2-Methyl-4-(3-nitro-phenyl)-thiazole hydrobromide , CAS No.1055195-78-2

CAS: 1055195-78-2 Cat. No.: M958608 Molecular Weight: 301.16 PubChem CID: 19240293

Storage

Room temperature

Specifications

Storage

Room temperature

Names and Identifiers

• Canonical Smiles: CC1=NC(=CS1)C2=CC(=CC=C2)[N+](=O)[O-].Br
• IUPAC Name: 2-methyl-4-(3-nitrophenyl)-1,3-thiazole;hydrobromide
• InChIKey: OTYBHGPYYHKGRH-UHFFFAOYSA-N
• INCHI: 1S/C10H8N2O2S.BrH/c1-7-11-10(6-15-7)8-3-2-4-9(5-8)12(13)14;/h2-6H,1H3;1H
• Isomeric SMILES: CC1=NC(=CS1)C2=CC(=CC=C2)[N+](=O)[O-].Br
• PubChem CID: 19240293
• Molecular Weight: 301.16

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • Class Benzene and substituted derivatives
      • Subclass Nitrobenzenes

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Class: Benzene and substituted derivatives
• Subclass: Nitrobenzenes
• Intermediate Tree Nodes: Not available
• Direct Parent: Nitrobenzenes
• Alternative Parents: Nitroaromatic compounds 2,4-disubstituted thiazoles Heteroaromatic compounds Propargyl-type 1,3-dipolar organic compounds Organic oxoazanium compounds Azacyclic compounds Organonitrogen compounds Organic oxides Hydrocarbon derivatives Hydrobromides Organic cations
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Nitrobenzene - Nitroaromatic compound - 2,4-disubstituted 1,3-thiazole - Azole - Heteroaromatic compound - Thiazole - C-nitro compound - Organic nitro compound - Organic oxoazanium - Azacycle - Allyl-type 1,3-dipolar organic compound - Propargyl-type 1,3-dipolar organic compound - Organic 1,3-dipolar compound - Organoheterocyclic compound - Organonitrogen compound - Organic oxygen compound - Organic oxide - Hydrocarbon derivative - Organic salt - Organic nitrogen compound - Hydrobromide - Organic cation - Aromatic heteromonocyclic compound
• Description: This compound belongs to the class of organic compounds known as nitrobenzenes. These are compounds containing a nitrobenzene moiety, which consists of a benzene ring with a carbon bearing 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

Chemical and Physical Properties

• Molecular Weight: 301.160 g/mol
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 1
• Exact Mass: 299.957 Da
• Monoisotopic Mass: 299.957 Da
• Topological Polar Surface Area: 87.000 Ų
• Heavy Atom Count: 16
• Formal Charge: 0
• Complexity: 244.000
• 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: 2

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