5-Bromo-2-hydrazinylbenzoic acid hydrochloride - ≥97% , CAS No.1260776-15-5

CAS: 1260776-15-5 Cat. No.: B1294625 Molecular Weight: 267.51 PubChem CID: 53418411

GRADE & PURITY ≥97%

Storage

Room temperature

Shipped In

Normal

Specifications

Specifications & Purity

≥97%

Storage

Room temperature

Shipped In

Normal

Purity

≥97%

Names and Identifiers

• Canonical Smiles: C1=CC(=C(C=C1Br)C(=O)O)NN.Cl
• IUPAC Name: 5-bromo-2-hydrazinylbenzoic acid;hydrochloride
• InChIKey: GOKHHDKFFMKKIM-UHFFFAOYSA-N
• INCHI: 1S/C7H7BrN2O2.ClH/c8-4-1-2-6(10-9)5(3-4)7(11)12;/h1-3,10H,9H2,(H,11,12);1H
• Isomeric SMILES: C1=CC(=C(C=C1Br)C(=O)O)NN.Cl
• PubChem CID: 53418411
• Molecular Weight: 267.51

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 Halobenzoic acids

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Class: Benzene and substituted derivatives
• Subclass: Benzoic acids and derivatives
• Intermediate Tree Nodes: Halobenzoic acids and derivatives
• Direct Parent: Halobenzoic acids
• Alternative Parents: 3-halobenzoic acids Benzoic acids Phenylhydrazines Benzoyl derivatives Bromobenzenes Aryl bromides Vinylogous amides Carboxylic acids Organopnictogen compounds Organooxygen compounds Organobromides Organic oxides Hydrochlorides Hydrocarbon derivatives Hydrazines and derivatives
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Halobenzoic acid - 3-halobenzoic acid - 3-halobenzoic acid or derivatives - Benzoic acid - Benzoyl - Phenylhydrazine - Bromobenzene - Halobenzene - Aryl bromide - Aryl halide - Vinylogous amide - Carboxylic acid derivative - Carboxylic acid - Organobromide - Organohalogen compound - Hydrazine derivative - Hydrochloride - Organic nitrogen compound - Hydrocarbon derivative - Organic oxide - Organopnictogen compound - Organic oxygen compound - Organonitrogen compound - Organooxygen compound - Aromatic homomonocyclic compound
• Description: This compound belongs to the class of organic compounds known as halobenzoic acids. These are benzoic acids carrying a halogen atom on 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: 267.510 g/mol
• Hydrogen Bond Donor Count: 4
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 2
• Exact Mass: 265.946 Da
• Monoisotopic Mass: 265.946 Da
• Topological Polar Surface Area: 75.400 Ų
• Heavy Atom Count: 13
• Formal Charge: 0
• Complexity: 177.000
• 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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