(4,6-Dichloropyridine-3yl)boronic acid（contains varying amounts of Anhydride） - ≥95% , CAS No.1070893-11-6

CAS: 1070893-11-6 Cat. No.: D489618 Molecular Weight: 191.81

GRADE & PURITY ≥95%

Synonyms

2,4 dichloropyridine-5-boronic acid | (4,6-Dichloropyridine-3yl)boronicacid | F15187 | AKOS006287512 | DTXSID50672079 | SCHEMBL13299605 | EN300-7423911 | 4,6-Dichloropyridine-3-boronic acid | MFCD07374977 | FT-0648333 | J-001778 | VSB89311 | 1070893-11-6

Storage

Room temperature

Specifications

Synonyms

2, 4 dichloropyridine-5-boronic acid | (4, 6-Dichloropyridine-3yl)boronicacid | F15187 | AKOS006287512 | DTXSID50672079 | SCHEMBL13299605 | EN300-7423911 | 4, 6-Dichloropyridine-3-boronic acid | MFCD07374977 | FT-0648333 | J-001778 | VSB89311 | 1070893-11-6

Specifications & Purity

≥95%

Storage

Room temperature

Purity

≥95%

Names and Identifiers

• Pubchem Sid: 488201231
• Canonical Smiles: B(C1=CN=C(C=C1Cl)Cl)(O)O
• IUPAC Name: (4,6-dichloropyridin-3-yl)boronic acid
• InChIKey: MUXIQUFADVGXLV-UHFFFAOYSA-N
• INCHI: 1S/C5H4BCl2NO2/c7-4-1-5(8)9-2-3(4)6(10)11/h1-2,10-11H
• Isomeric SMILES: B(C1=CN=C(C=C1Cl)Cl)(O)O
• Alternate CAS: 1072952-26-1
• Molecular Weight: 191.81
• Reaxy-Rn: 18305517
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=18305517&ln=

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Class: Pyridines and derivatives
• Subclass: Halopyridines
• Intermediate Tree Nodes: Not available
• Direct Parent: Polyhalopyridines
• Alternative Parents: 2-halopyridines Aryl chlorides Heteroaromatic compounds Boronic acids Organic metalloid salts Azacyclic compounds Organonitrogen compounds Organometalloid compounds Organochlorides Organic oxygen compounds Hydrocarbon derivatives
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Polyhalopyridine - 2-halopyridine - Aryl chloride - Aryl halide - Heteroaromatic compound - Boronic acid derivative - Boronic acid - Organic metalloid salt - Azacycle - Hydrocarbon derivative - Organonitrogen compound - Organochloride - Organic metalloid moeity - Organohalogen compound - Organic nitrogen compound - Organic oxygen compound - Aromatic heteromonocyclic compound
• Description: This compound belongs to the class of organic compounds known as polyhalopyridines. These are organic compounds containing a pyridine ring substituted at two or more positions by a halogen atom.
• 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: 191.810 g/mol
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 1
• Exact Mass: 190.971 Da
• Monoisotopic Mass: 190.971 Da
• Topological Polar Surface Area: 53.400 Ų
• Heavy Atom Count: 11
• Formal Charge: 0
• Complexity: 138.000
• 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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