(5-Amino-2-nitrophenyl)boronic acid - ≥95% , CAS No.100449-87-4

CAS: 100449-87-4 Cat. No.: A1329748 Molecular Weight: 181.94 PubChem CID: 18931013

GRADE & PURITY ≥95%

Storage

Room temperature

Specifications

Specifications & Purity

≥95%

Storage

Room temperature

Purity

≥95%

Names and Identifiers

• Canonical Smiles: B(C1=C(C=CC(=C1)N)[N+](=O)[O-])(O)O
• IUPAC Name: (5-amino-2-nitrophenyl)boronic acid
• InChIKey: SOGZRTRWKVMXPM-UHFFFAOYSA-N
• INCHI: 1S/C6H7BN2O4/c8-4-1-2-6(9(12)13)5(3-4)7(10)11/h1-3,10-11H,8H2
• Isomeric SMILES: B(C1=C(C=CC(=C1)N)[N+](=O)[O-])(O)O
• PubChem CID: 18931013
• Molecular Weight: 181.94

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • Class Benzene and substituted derivatives
      • Subclass Nitrobenzenes

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Class: Benzene and substituted derivatives
• Subclass: Nitrobenzenes
• Intermediate Tree Nodes: Not available
• Direct Parent: Nitrobenzenes
• Alternative Parents: Nitroaromatic compounds Aniline and substituted anilines Boronic acids Propargyl-type 1,3-dipolar organic compounds Organic oxoazanium compounds Organic metalloid salts Primary amines Organometalloid compounds Organic zwitterions Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Nitrobenzene - Nitroaromatic compound - Aniline or substituted anilines - Boronic acid derivative - Boronic acid - C-nitro compound - Organic nitro compound - Organic oxoazanium - Allyl-type 1,3-dipolar organic compound - Propargyl-type 1,3-dipolar organic compound - Organic 1,3-dipolar compound - Organic metalloid salt - Organic zwitterion - Primary amine - Organonitrogen compound - Amine - Organic metalloid moeity - Hydrocarbon derivative - Organic nitrogen compound - Organic oxygen compound - Organic salt - Organic oxide - Aromatic homomonocyclic compound
• Description: This compound belongs to the class of organic compounds known as nitrobenzenes. These are compounds containing a nitrobenzene moiety, which consists of a benzene ring with a carbon bearing a nitro group.
• 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: 181.940 g/mol
• Hydrogen Bond Donor Count: 3
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 1
• Exact Mass: 182.05 Da
• Monoisotopic Mass: 182.05 Da
• Topological Polar Surface Area: 112.000 Ų
• Heavy Atom Count: 13
• Formal Charge: 0
• Complexity: 196.000
• 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

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