3，5-Diaminophenylboronic acid - ≥95% , CAS No.89641-16-7

CAS: 89641-16-7 Cat. No.: D769692 Formula: C₆H₉BN₂O₂ Molecular Weight: 151.96 PubChem CID: 55275467

GRADE & PURITY ≥95%

Storage

Store at 2-8°C

Shipped In

Wet ice

Specifications

Specifications & Purity

≥95%

Storage

Store at 2-8°C

Shipped In

Wet ice

This product requires cold chain shipping. Ground and other economy services are not available.

Purity

≥95%

Names and Identifiers

• Canonical Smiles: B(C1=CC(=CC(=C1)N)N)(O)O
• IUPAC Name: (3,5-diaminophenyl)boronic acid
• InChIKey: VUQKYHBFROJAFA-UHFFFAOYSA-N
• INCHI: 1S/C6H9BN2O2/c8-5-1-4(7(10)11)2-6(9)3-5/h1-3,10-11H,8-9H2
• Isomeric SMILES: B(C1=CC(=CC(=C1)N)N)(O)O
• PubChem CID: 55275467
• Molecular Weight: 151.96

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Class: Benzene and substituted derivatives
• Subclass: Aniline and substituted anilines
• Intermediate Tree Nodes: Not available
• Direct Parent: Aniline and substituted anilines
• Alternative Parents: Boronic acids Organic metalloid salts Primary amines Organometalloid compounds Organic oxygen compounds Hydrocarbon derivatives
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Aniline or substituted anilines - Boronic acid - Boronic acid derivative - Organic metalloid salt - Organic nitrogen compound - Organic oxygen compound - Hydrocarbon derivative - Primary amine - Organonitrogen compound - Organic metalloid moeity - Amine - Aromatic homomonocyclic compound
• Description: This compound belongs to the class of organic compounds known as aniline and substituted anilines. These are organic compounds containing an aminobenzene 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: 151.960 g/mol
• Hydrogen Bond Donor Count: 4
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 1
• Exact Mass: 152.076 Da
• Monoisotopic Mass: 152.076 Da
• Topological Polar Surface Area: 92.500 Ų
• Heavy Atom Count: 11
• 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

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