Phenol, 2-amino-6-bromo-3-chloro- - ≥95% , CAS No.1332765-75-9

CAS: 1332765-75-9 Cat. No.: P1059038 Molecular Weight: 222.47 EC Number: 821-326-7 PubChem CID: 71300074

GRADE & PURITY ≥95%

Storage

Room temperature

Specifications

Specifications & Purity

≥95%

Storage

Room temperature

Purity

≥95%

Names and Identifiers

• Canonical Smiles: C1=CC(=C(C(=C1Cl)N)O)Br
• IUPAC Name: 2-amino-6-bromo-3-chlorophenol
• InChIKey: NCBNXOBDCGPHCX-UHFFFAOYSA-N
• INCHI: 1S/C6H5BrClNO/c7-3-1-2-4(8)5(9)6(3)10/h1-2,10H,9H2
• Isomeric SMILES: C1=CC(=C(C(=C1Cl)N)O)Br
• PubChem CID: 71300074
• Molecular Weight: 222.47

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • Class Phenols
      • Subclass Halophenols
        • Level5 Bromophenols
          • Level6 O-bromophenols

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Class: Phenols
• Subclass: Halophenols
• Intermediate Tree Nodes: Bromophenols
• Direct Parent: O-bromophenols
• Alternative Parents: o-Aminophenols M-chlorophenols Aniline and substituted anilines Chlorobenzenes Bromobenzenes 1-hydroxy-4-unsubstituted benzenoids Aryl chlorides Aryl bromides Primary amines Organooxygen compounds Organochlorides Organobromides Hydrocarbon derivatives
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Aminophenol - O-aminophenol - Aniline or substituted anilines - 3-chlorophenol - 2-bromophenol - 1-hydroxy-4-unsubstituted benzenoid - Bromobenzene - Chlorobenzene - Halobenzene - Aryl bromide - Aryl chloride - Aryl halide - Monocyclic benzene moiety - Organooxygen compound - Primary amine - Hydrocarbon derivative - Organic oxygen compound - Amine - Organic nitrogen compound - Organonitrogen compound - Organohalogen compound - Organobromide - Organochloride - Aromatic homomonocyclic compound
• Description: This compound belongs to the class of organic compounds known as o-bromophenols. These are bromophenols carrying a iodine at the C2 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: 222.470 g/mol
• XLogP3: 2.200
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 0
• Exact Mass: 220.924 Da
• Monoisotopic Mass: 220.924 Da
• Topological Polar Surface Area: 46.300 Ų
• Heavy Atom Count: 10
• Formal Charge: 0
• Complexity: 124.000
• 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