4-Aminobenzene-1,2-diol hydrobromide - ≥97% , CAS No.158627-59-9

CAS: 158627-59-9 Cat. No.: A191179 Molecular Weight: 206.04

GRADE & PURITY ≥97%

Synonyms

4-aminobenzene-1,2-diol;hydrobromide | DS-2844 | 4-Aminobenzene-1,2-diol hydrobromide | DTXSID10655085 | 4-Aminobenzene-1,2-diol--hydrogen bromide (1/1) | 3,4-Dihydroxyaniline Hydrobromide | 4-Aminobenzene-1,2-diol HBr | SCHEMBL17786298 | 1,2-Benzenediol,

Storage

Room temperature

Shipped In

Normal

Specifications

Synonyms

4-aminobenzene-1, 2-diol;hydrobromide | DS-2844 | 4-Aminobenzene-1, 2-diol hydrobromide | DTXSID10655085 | 4-Aminobenzene-1, 2-diol--hydrogen bromide (1/1) | 3, 4-Dihydroxyaniline Hydrobromide | 4-Aminobenzene-1, 2-diol HBr | SCHEMBL17786298 | 1, 2-Benzenediol,

Specifications & Purity

≥97%

Storage

Room temperature

Shipped In

Normal

Purity

≥97%

Names and Identifiers

• Pubchem Sid: 488200902
• Canonical Smiles: C1=CC(=C(C=C1N)O)O.Br
• IUPAC Name: 4-aminobenzene-1,2-diol;hydrobromide
• InChIKey: CMAHPMGEFWJMCI-UHFFFAOYSA-N
• INCHI: 1S/C6H7NO2.BrH/c7-4-1-2-5(8)6(9)3-4;/h1-3,8-9H,7H2;1H
• Isomeric SMILES: C1=CC(=C(C=C1N)O)O.Br
• Molecular Weight: 206.04
• Reaxy-Rn: 3696956
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=3696956&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • Class Phenols
      • Subclass Benzenediols

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Class: Phenols
• Subclass: Benzenediols
• Intermediate Tree Nodes: Not available
• Direct Parent: Catechols
• Alternative Parents: p-Aminophenols m-Aminophenols Aniline and substituted anilines 1-hydroxy-4-unsubstituted benzenoids 1-hydroxy-2-unsubstituted benzenoids Primary amines Organooxygen compounds Hydrocarbon derivatives Hydrobromides
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Aminophenol - P-aminophenol - M-aminophenol - Catechol - Aniline or substituted anilines - 1-hydroxy-4-unsubstituted benzenoid - 1-hydroxy-2-unsubstituted benzenoid - Monocyclic benzene moiety - Organic nitrogen compound - Hydrobromide - Primary amine - Organooxygen compound - Organonitrogen compound - Amine - Hydrocarbon derivative - Organic oxygen compound - Aromatic homomonocyclic compound
• Description: This compound belongs to the class of organic compounds known as catechols. These are compounds containing a 1,2-benzenediol moiety.
• 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: 206.040 g/mol
• Hydrogen Bond Donor Count: 4
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 0
• Exact Mass: 204.974 Da
• Monoisotopic Mass: 204.974 Da
• Topological Polar Surface Area: 66.500 Ų
• Heavy Atom Count: 10
• Formal Charge: 0
• Complexity: 97.100
• 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

XLogP3