B-[4-(1-Phenyl-1H-benzimidazol-2-yl)phenyl]boronic acid - ≥98%(HPLC) , CAS No.952514-79-3

CAS: 952514-79-3 Cat. No.: B290879 Molecular Weight: 314.15 EC Number: 808-176-8

GRADE & PURITY ≥98%(HPLC)

Synonyms

952514-79-3|(4-(1-Phenyl-1H-benzo[d]imidazol-2-yl)phenyl)boronic acid|[4-(1-phenylbenzimidazol-2-yl)phenyl]boronic acid|4-(1-PHENYL-1H-BENZIMIDAZOL-2-YL)PHENYLBORONIC ACID|Boronic acid, B-[4-(1-phenyl-1H-benzimidazol-2-yl)phenyl]-|4-(1-Phenylbenzo[d]imida

Storage

Room temperature

Specifications

Synonyms

952514-79-3 | (4-(1-Phenyl-1H-benzo[d]imidazol-2-yl)phenyl)boronic acid | [4-(1-phenylbenzimidazol-2-yl)phenyl]boronic acid | 4-(1-PHENYL-1H-BENZIMIDAZOL-2-YL)PHENYLBORONIC ACID | Boronic acid, B-[4-(1-phenyl-1H-benzimidazol-2-yl)phenyl]- | 4-(1-Phenylbenzo[d]imida

Specifications & Purity

≥98%(HPLC)

Storage

Room temperature

Purity

≥98%(HPLC)

Names and Identifiers

• Canonical Smiles: B(C1=CC=C(C=C1)C2=NC3=CC=CC=C3N2C4=CC=CC=C4)(O)O
• IUPAC Name: [4-(1-phenylbenzimidazol-2-yl)phenyl]boronic acid
• InChIKey: PBSIVXAPTBHFFV-UHFFFAOYSA-N
• INCHI: 1S/C19H15BN2O2/c23-20(24)15-12-10-14(11-13-15)19-21-17-8-4-5-9-18(17)22(19)16-6-2-1-3-7-16/h1-13,23-24H
• Isomeric SMILES: B(C1=CC=C(C=C1)C2=NC3=CC=CC=C3N2C4=CC=CC=C4)(O)O
• Molecular Weight: 314.15
• Reaxy-Rn: 21741951
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=21741951&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Class Benzimidazoles
      • Subclass Phenylbenzimidazoles

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Class: Benzimidazoles
• Subclass: Phenylbenzimidazoles
• Intermediate Tree Nodes: Not available
• Direct Parent: Phenylbenzimidazoles
• Alternative Parents: Phenylimidazoles N-substituted imidazoles Benzene and substituted derivatives Heteroaromatic compounds Boronic acids Organic metalloid salts Azacyclic compounds Organopnictogen compounds Organonitrogen compounds Organometalloid compounds Organic oxygen compounds Hydrocarbon derivatives
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Phenylbenzimidazole - 2-phenylimidazole - 1-phenylimidazole - Monocyclic benzene moiety - N-substituted imidazole - Benzenoid - Azole - Imidazole - Heteroaromatic compound - Boronic acid - Boronic acid derivative - Azacycle - Organic metalloid salt - Hydrocarbon derivative - Organopnictogen compound - Organonitrogen compound - Organic metalloid moeity - Organic oxygen compound - Organic nitrogen compound - Aromatic heteropolycyclic compound
• Description: This compound belongs to the class of organic compounds known as phenylbenzimidazoles. These are compounds containing a phenylbenzimidazole skeleton, which consists of a benzimidazole moiety where its imidazole ring is attached 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: 314.100 g/mol
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 3
• Exact Mass: 314.123 Da
• Monoisotopic Mass: 314.123 Da
• Topological Polar Surface Area: 58.300 Ų
• Heavy Atom Count: 24
• Formal Charge: 0
• Complexity: 408.000
• 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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