1-Pyreneboronic Acid (contains varying amounts of Anhydride) - ≥98% , CAS No.164461-18-1

CAS: 164461-18-1 Cat. No.: P396145 Molecular Weight: 246.07 EC Number: 813-398-3

GRADE & PURITY ≥98%

Synonyms

OL10090 | Boronic acid, B-1-pyrenyl- | Pyrene-1-boronic acid | J-524083 | YSSJ01086 | (pyren-1-yl)boronic acid | C16H11BO2 | DTXSID60408164 | AB21450 | 1-pyrenyl boronic acid | 1-Pyreneboronic acid (contains varying amounts of Anhydride) | pyren-1-boronic

Storage

Room temperature

Shipped In

Normal

Overview

Product Application:

It is an important raw material and intermediate used in organic synthesis agrochemical, pharmaceutical and dyestuff field. Also used as a intermediate for organic light-emitting diode(OLED).

Specifications

Synonyms

OL10090 | Boronic acid, B-1-pyrenyl- | Pyrene-1-boronic acid | J-524083 | YSSJ01086 | (pyren-1-yl)boronic acid | C16H11BO2 | DTXSID60408164 | AB21450 | 1-pyrenyl boronic acid | 1-Pyreneboronic acid (contains varying amounts of Anhydride) | pyren-1-boronic

Specifications & Purity

≥98%

Storage

Room temperature

Shipped In

Normal

Purity

≥98%

Names and Identifiers

• Pubchem Sid: 488195086
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/488195086
• Canonical Smiles: B(C1=C2C=CC3=CC=CC4=C3C2=C(C=C1)C=C4)(O)O
• IUPAC Name: pyren-1-ylboronic acid
• InChIKey: MWEKPLLMFXIZOC-UHFFFAOYSA-N
• INCHI: 1S/C16H11BO2/c18-17(19)14-9-7-12-5-4-10-2-1-3-11-6-8-13(14)16(12)15(10)11/h1-9,18-19H
• Isomeric SMILES: B(C1=C2C=CC3=CC=CC4=C3C2=C(C=C1)C=C4)(O)O
• WGK Germany: 3
• Molecular Weight: 246.07
• Reaxy-Rn: 7134073
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=7134073&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • Class Pyrenes

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Class: Pyrenes
• Subclass: Not available
• Intermediate Tree Nodes: Not available
• Direct Parent: Pyrenes
• Alternative Parents: Phenanthrenes and derivatives Naphthalenes Boronic acids Organic metalloid salts Organometalloid compounds Organic oxygen compounds Hydrocarbon derivatives
• Molecular Framework: Aromatic homopolycyclic compounds
• Substituents: Pyrene - Phenanthrene - Naphthalene - Boronic acid - Boronic acid derivative - Organic metalloid salt - Organic oxygen compound - Hydrocarbon derivative - Organic metalloid moeity - Aromatic homopolycyclic compound
• Description: This compound belongs to the class of organic compounds known as pyrenes. These are compounds containing a pyrene moiety, which consists four fused benzene rings, resulting in a flat aromatic system.
• 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

• Solubility: Slightly soluble in water.
• Melt Point(°C): 247-251°C
• Molecular Weight: 246.100 g/mol
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 1
• Exact Mass: 246.085 Da
• Monoisotopic Mass: 246.085 Da
• Topological Polar Surface Area: 40.500 Ų
• Heavy Atom Count: 19
• Formal Charge: 0
• Complexity: 346.000
• 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

References

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