2-amino-6-bromo-4-nitroPhenol - ≥97% , CAS No.185335-67-5

CAS: 185335-67-5 Cat. No.: A997936 Molecular Weight: 233.020

GRADE & PURITY ≥97%

Storage

Room temperature

Specifications

Specifications & Purity

≥97%

Storage

Room temperature

Purity

≥97%

Names and Identifiers

• Canonical Smiles: C1=C(C=C(C(=C1N)O)Br)[N+](=O)[O-]
• IUPAC Name: 2-amino-6-bromo-4-nitrophenol
• InChIKey: SLCFPRSRXASEMX-UHFFFAOYSA-N
• INCHI: 1S/C6H5BrN2O3/c7-4-1-3(9(11)12)2-5(8)6(4)10/h1-2,10H,8H2
• Molecular Weight: 233.020

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Class: Phenols
• Subclass: Nitrophenols
• Intermediate Tree Nodes: Not available
• Direct Parent: Nitrophenols
• Alternative Parents: Nitrobenzenes o-Aminophenols Aniline and substituted anilines Nitroaromatic compounds O-bromophenols Bromobenzenes Aryl bromides Propargyl-type 1,3-dipolar organic compounds Organic oxoazanium compounds Organic salts Organic zwitterions Organobromides Hydrocarbon derivatives Organooxygen compounds Organic oxides Primary amines
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Nitrophenol - Nitrobenzene - Aminophenol - 2-halophenol - O-aminophenol - 2-bromophenol - Aniline or substituted anilines - Nitroaromatic compound - Bromobenzene - Halobenzene - Monocyclic benzene moiety - Aryl halide - Aryl bromide - Organic nitro compound - C-nitro compound - Propargyl-type 1,3-dipolar organic compound - Organic 1,3-dipolar compound - Organic oxoazanium - Allyl-type 1,3-dipolar organic compound - Primary amine - Organic oxide - Organic nitrogen compound - Organohalogen compound - Amine - Organobromide - Organic salt - Organic oxygen compound - Organonitrogen compound - Hydrocarbon derivative - Organic zwitterion - Organooxygen compound - Aromatic homomonocyclic compound
• Description: This compound belongs to the class of organic compounds known as nitrophenols. These are compounds containing a nitrophenol moiety, which consists of a benzene ring bearing both a hydroxyl group and a nitro group on two different ring carbon atoms.
• 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: 233.020 g/mol
• XLogP3: 2.200
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 0
• Exact Mass: 231.948 Da
• Monoisotopic Mass: 231.948 Da
• Topological Polar Surface Area: 92.100 Ų
• Heavy Atom Count: 12
• Formal Charge: 0
• Complexity: 184.000
• 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