Indole-4-boronic acid(contains varying amounts of anhydride) - ≥95% , CAS No.220465-43-0

CAS: 220465-43-0 Cat. No.: I132840 Formula: C₈H₈BNO₂ Molecular Weight: 160.97 EC Number: 640-120-6

GRADE & PURITY ≥95%

Synonyms

4-indolylboronic acid | 1H-INDOL-4-YL-4-BORONIC ACID | 1H-indole-4-yl-boronic acid | AKOS002670087 | indole-4-boronic acid, AldrichCPR | PS-9448 | 1h-indole-4-boronic acid | SY006406 | USJUQEVUEBCLLR-UHFFFAOYSA-N | 1H-indol-4-ylboronic acid;(1H-Indol-4-yl

Storage

Protected from light,Store at -20°C,Argon charged

Shipped In

Ice chest + Ice pads

Specifications

Synonyms

4-indolylboronic acid | 1H-INDOL-4-YL-4-BORONIC ACID | 1H-indole-4-yl-boronic acid | AKOS002670087 | indole-4-boronic acid, AldrichCPR | PS-9448 | 1h-indole-4-boronic acid | SY006406 | USJUQEVUEBCLLR-UHFFFAOYSA-N | 1H-indol-4-ylboronic acid;(1H-Indol-4-yl

Specifications & Purity

≥95%

Storage

Protected from light,Store at -20°C,Argon charged

Shipped In

Ice chest + Ice pads

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

Purity

≥95%

Names and Identifiers

• Canonical Smiles: B(C1=C2C=CNC2=CC=C1)(O)O
• IUPAC Name: 1H-indol-4-ylboronic acid
• InChIKey: USJUQEVUEBCLLR-UHFFFAOYSA-N
• INCHI: 1S/C8H8BNO2/c11-9(12)7-2-1-3-8-6(7)4-5-10-8/h1-5,10-12H
• Isomeric SMILES: B(C1=C2C=CNC2=CC=C1)(O)O
• Molecular Weight: 160.97
• Reaxy-Rn: 8141004
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=8141004&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Class Indoles and derivatives
      • Subclass Indoles

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Class: Indoles and derivatives
• Subclass: Indoles
• Intermediate Tree Nodes: Not available
• Direct Parent: Indoles
• Alternative Parents: Benzenoids Pyrroles Heteroaromatic compounds Boronic acids Organic metalloid salts Azacyclic compounds Organopnictogen compounds Organonitrogen compounds Organoboron compounds Organic oxygen compounds Hydrocarbon derivatives
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Indole - Benzenoid - Pyrrole - Heteroaromatic compound - Boronic acid derivative - Boronic acid - Azacycle - Organic metalloid salt - Organic nitrogen compound - Organic salt - Hydrocarbon derivative - Organonitrogen compound - Organoboron compound - Organopnictogen compound - Organic oxygen compound - Aromatic heteropolycyclic compound
• Description: This compound belongs to the class of organic compounds known as indoles. These are compounds containing an indole moiety, which consists of pyrrole ring fused to benzene to form 2,3-benzopyrrole.
• 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

• Sensitivity: Light sensitive
• Molecular Weight: 160.970 g/mol
• Hydrogen Bond Donor Count: 3
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 1
• Exact Mass: 161.065 Da
• Monoisotopic Mass: 161.065 Da
• Topological Polar Surface Area: 56.300 Ų
• Heavy Atom Count: 12
• Formal Charge: 0
• Complexity: 165.000
• 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

XLogP3