4-(2H-Tetrazol-5-yl)-phenylboronic acid (contains varying amounts of Anhydride) - ≥98% , CAS No.179942-55-3

CAS: 179942-55-3 Cat. No.: H132922 Molecular Weight: 189.97 EC Number: 800-887-1

GRADE & PURITY ≥98%

Synonyms

AKOS006335959 | J-011479 | DXUPJOQUAAVAGV-UHFFFAOYSA-N | [4-(2H-tetrazol-5-yl)phenyl]boronic acid | MFCD11044435 | AKOS015854429 | AS-31075 | A812503 | AC-33891 | (4-(2H-Tetrazol-5-yl)phenyl)boronic acid | 4-(Tetrazol-5-yl)phenylboronic acid, AldrichCPR |

Storage

Store at 2-8°C

Shipped In

Wet ice

Specifications

Synonyms

AKOS006335959 | J-011479 | DXUPJOQUAAVAGV-UHFFFAOYSA-N | [4-(2H-tetrazol-5-yl)phenyl]boronic acid | MFCD11044435 | AKOS015854429 | AS-31075 | A812503 | AC-33891 | (4-(2H-Tetrazol-5-yl)phenyl)boronic acid | 4-(Tetrazol-5-yl)phenylboronic acid, AldrichCPR |

Specifications & Purity

≥98%

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

≥98%

Names and Identifiers

• Canonical Smiles: B(C1=CC=C(C=C1)C2=NNN=N2)(O)O
• IUPAC Name: [4-(2H-tetrazol-5-yl)phenyl]boronic acid
• InChIKey: DXUPJOQUAAVAGV-UHFFFAOYSA-N
• INCHI: 1S/C7H7BN4O2/c13-8(14)6-3-1-5(2-4-6)7-9-11-12-10-7/h1-4,13-14H,(H,9,10,11,12)
• Isomeric SMILES: B(C1=CC=C(C=C1)C2=NNN=N2)(O)O
• WGK Germany: 3
• Alternate CAS: 775351-40-1
• Molecular Weight: 189.97
• Reaxy-Rn: 22043171
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=22043171&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Class Azoles
      • Subclass Tetrazoles

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Class: Azoles
• Subclass: Tetrazoles
• Intermediate Tree Nodes: Not available
• Direct Parent: Phenyltetrazoles and derivatives
• Alternative Parents: Benzene and substituted derivatives Heteroaromatic compounds Boronic acids Organic metalloid salts Azacyclic compounds Organonitrogen compounds Organometalloid compounds Organic oxygen compounds Hydrocarbon derivatives
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Phenyltetrazole - Benzenoid - Monocyclic benzene moiety - Heteroaromatic compound - Boronic acid - Boronic acid derivative - Azacycle - Organic metalloid salt - Organic nitrogen compound - Organic oxygen compound - Hydrocarbon derivative - Organonitrogen compound - Organic metalloid moeity - Aromatic heteromonocyclic compound
• Description: This compound belongs to the class of organic compounds known as phenyltetrazoles and derivatives. These are compounds containing a phenyltetrazole skeleton, which consists of a tetrazole bound to a phenyl 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: 189.970 g/mol
• Hydrogen Bond Donor Count: 3
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 2
• Exact Mass: 190.066 Da
• Monoisotopic Mass: 190.066 Da
• Topological Polar Surface Area: 94.900 Ų
• Heavy Atom Count: 14
• Formal Charge: 0
• Complexity: 187.000
• 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