Ethyl 7-bromo-1H-1,2,3-benzotriazole-5-carboxylate - ≥98% , CAS No.1246759-55-6

CAS: 1246759-55-6 Cat. No.: E999190 Molecular Weight: 270.08 PubChem CID: 66691059

GRADE & PURITY ≥98%

Storage

Room temperature

Specifications

Specifications & Purity

≥98%

Storage

Room temperature

Purity

≥98%

Names and Identifiers

• Canonical Smiles: CCOC(=O)C1=CC2=NNN=C2C(=C1)Br
• IUPAC Name: ethyl 7-bromo-2H-benzotriazole-5-carboxylate
• InChIKey: HJZDKZUAVJDISU-UHFFFAOYSA-N
• INCHI: 1S/C9H8BrN3O2/c1-2-15-9(14)5-3-6(10)8-7(4-5)11-13-12-8/h3-4H,2H2,1H3,(H,11,12,13)
• Isomeric SMILES: CCOC(=O)C1=CC2=NNN=C2C(=C1)Br
• PubChem CID: 66691059
• Molecular Weight: 270.08

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • Class Benzene and substituted derivatives
      • Subclass Benzoic acids and derivatives
        • Level5 Halobenzoic acids and derivatives
          • Level6 3-halobenzoic acids and derivatives

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Class: Benzene and substituted derivatives
• Subclass: Benzoic acids and derivatives
• Intermediate Tree Nodes: Halobenzoic acids and derivatives
• Direct Parent: 3-halobenzoic acids and derivatives
• Alternative Parents: Benzotriazoles Aryl bromides Triazoles Heteroaromatic compounds Carboxylic acid esters Azacyclic compounds Organooxygen compounds Organonitrogen compounds Organobromides Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: 3-halobenzoic acid or derivatives - Benzotriazole - Aryl bromide - Aryl halide - Azole - Heteroaromatic compound - Triazole - 1,2,3-triazole - Carboxylic acid ester - Carboxylic acid derivative - Azacycle - Organoheterocyclic compound - Organobromide - Organohalogen compound - Organic nitrogen compound - Hydrocarbon derivative - Organic oxide - Organonitrogen compound - Organooxygen compound - Organic oxygen compound - Aromatic heteropolycyclic compound
• Description: This compound belongs to the class of organic compounds known as 3-halobenzoic acids and derivatives. These are benzoic acids or derivatives carrying a halogen atom at the 3-position of the benzene ring.
• 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: 270.080 g/mol
• XLogP3: 1.900
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 3
• Exact Mass: 268.98 Da
• Monoisotopic Mass: 268.98 Da
• Topological Polar Surface Area: 67.900 Ų
• Heavy Atom Count: 15
• Formal Charge: 0
• Complexity: 252.000
• 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