3-Amino-5-cyanophenylboronic acid, HCl - ≥97% , CAS No.913835-26-4

CAS: 913835-26-4 Cat. No.: A188074 Molecular Weight: 198.4 EC Number: 801-136-0

GRADE & PURITY ≥97%

Synonyms

AKOS025293542 | 3-Amino-5-cyanobenzeneboronic acid hydrochloride | DTXSID30657162 | DBXOAJZFPXYVHT-UHFFFAOYSA-N | PS-9422 | (3-amino-5-cyanophenyl)boronic acid;hydrochloride | (3-amino-5-cyanophenyl)boronicacidhydrochloride | 3-Amino-5-cyanophenylboronic

Storage

Room temperature

Shipped In

Normal

Specifications

Synonyms

AKOS025293542 | 3-Amino-5-cyanobenzeneboronic acid hydrochloride | DTXSID30657162 | DBXOAJZFPXYVHT-UHFFFAOYSA-N | PS-9422 | (3-amino-5-cyanophenyl)boronic acid;hydrochloride | (3-amino-5-cyanophenyl)boronicacidhydrochloride | 3-Amino-5-cyanophenylboronic

Specifications & Purity

≥97%

Storage

Room temperature

Shipped In

Normal

Purity

≥97%

Names and Identifiers

• Canonical Smiles: B(C1=CC(=CC(=C1)N)C#N)(O)O.Cl
• IUPAC Name: (3-amino-5-cyanophenyl)boronic acid;hydrochloride
• InChIKey: DBXOAJZFPXYVHT-UHFFFAOYSA-N
• INCHI: 1S/C7H7BN2O2.ClH/c9-4-5-1-6(8(11)12)3-7(10)2-5;/h1-3,11-12H,10H2;1H
• Isomeric SMILES: B(C1=CC(=CC(=C1)N)C#N)(O)O.Cl
• Molecular Weight: 198.4
• Reaxy-Rn: 51136893
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=51136893&ln=

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Class: Benzene and substituted derivatives
• Subclass: Benzonitriles
• Intermediate Tree Nodes: Not available
• Direct Parent: Benzonitriles
• Alternative Parents: Aniline and substituted anilines Boronic acids Organic metalloid salts Nitriles Primary amines Organometalloid compounds Organic oxygen compounds Hydrochlorides Hydrocarbon derivatives
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Benzonitrile - Aniline or substituted anilines - Boronic acid derivative - Boronic acid - Carbonitrile - Nitrile - Organic metalloid salt - Primary amine - Organonitrogen compound - Organic metalloid moeity - Amine - Cyanide - Organic oxygen compound - Hydrochloride - Hydrocarbon derivative - Organic nitrogen compound - Aromatic homomonocyclic compound
• Description: This compound belongs to the class of organic compounds known as benzonitriles. These are organic compounds containing a benzene bearing a nitrile substituent.
• 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: 198.420 g/mol
• Hydrogen Bond Donor Count: 4
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 1
• Exact Mass: 198.037 Da
• Monoisotopic Mass: 198.037 Da
• Topological Polar Surface Area: 90.300 Ų
• Heavy Atom Count: 13
• Formal Charge: 0
• Complexity: 201.000
• 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: 2

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