3-Chloro-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine - ≥98% , CAS No.865186-94-3

CAS: 865186-94-3 Cat. No.: C153334 Molecular Weight: 239.51 EC Number: 677-027-5

GRADE & PURITY ≥98%

Synonyms

Pyridine,3-chloro-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)- | 5-Chloropyridine-3-boronic acid, pinacol ester | FT-0727668 | 5-Chloropyridine-3-boronic acid pinacol ester | 3-chloranyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine | J-5122

Storage

Room temperature

Shipped In

Normal

Specifications

Synonyms

Pyridine, 3-chloro-5-(4, 4, 5, 5-tetramethyl-1, 3, 2-dioxaborolan-2-yl)- | 5-Chloropyridine-3-boronic acid, pinacol ester | FT-0727668 | 5-Chloropyridine-3-boronic acid pinacol ester | 3-chloranyl-5-(4, 4, 5, 5-tetramethyl-1, 3, 2-dioxaborolan-2-yl)pyridine | J-5122

Specifications & Purity

≥98%

Storage

Room temperature

Shipped In

Normal

Purity

≥98%

Names and Identifiers

• Pubchem Sid: 488200298
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/488200298
• Canonical Smiles: B1(OC(C(O1)(C)C)(C)C)C2=CC(=CN=C2)Cl
• IUPAC Name: 3-chloro-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine
• InChIKey: WCKBNAJTZUVHPD-UHFFFAOYSA-N
• INCHI: 1S/C11H15BClNO2/c1-10(2)11(3,4)16-12(15-10)8-5-9(13)7-14-6-8/h5-7H,1-4H3
• Isomeric SMILES: B1(OC(C(O1)(C)C)(C)C)C2=CC(=CN=C2)Cl
• Molecular Weight: 239.51
• Reaxy-Rn: 15019379
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=15019379&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Class Pyridines and derivatives

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Class: Pyridines and derivatives
• Subclass: Not available
• Intermediate Tree Nodes: Not available
• Direct Parent: Pyridines and derivatives
• Alternative Parents: Aryl chlorides Heteroaromatic compounds Dioxaborolanes Boronic acid esters Oxacyclic compounds Organic metalloid salts Azacyclic compounds Organopnictogen compounds Organooxygen compounds Organonitrogen compounds Organochlorides Organoboron compounds Hydrocarbon derivatives
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Aryl chloride - Aryl halide - Pyridine - Boronic acid ester - Heteroaromatic compound - 1,3,2-dioxaborolane - Boronic acid derivative - Oxacycle - Azacycle - Organic metalloid salt - Organooxygen compound - Organonitrogen compound - Organochloride - Organoboron compound - Organohalogen compound - Hydrocarbon derivative - Organopnictogen compound - Organic nitrogen compound - Organic salt - Organic oxygen compound - Aromatic heteromonocyclic compound
• Description: This compound belongs to the class of organic compounds known as pyridines and derivatives. These are compounds containing a pyridine ring, which is a six-member aromatic heterocycle which consists of one nitrogen atom and five carbon atoms.
• 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

• Melt Point(°C): 82 °C
• Molecular Weight: 239.510 g/mol
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 1
• Exact Mass: 239.088 Da
• Monoisotopic Mass: 239.088 Da
• Topological Polar Surface Area: 31.400 Ų
• Heavy Atom Count: 16
• Formal Charge: 0
• Complexity: 257.000
• 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