4-Chloro-3,5-dimethylphenylboronic acid, pinacol ester - ≥98% , CAS No.1111096-20-8

CAS: 1111096-20-8 Cat. No.: C179417 Molecular Weight: 266.6 EC Number: 966-790-2

GRADE & PURITY ≥98%

Synonyms

1111096-20-8|2-(4-CHLORO-3,5-DIMETHYLPHENYL)-4,4,5,5-TETRAMETHYL-1,3,2-DIOXABOROLANE|3,5-Dimethyl-4-chlorophenylboronic acid pinacol ester|4-chloro-3,5-dimethylphenylboronic acid, pinacol ester|SCHEMBL15261973|DTXSID10682230|RDHCSMWEYOUZIO-UHFFFAOYSA-N|MF

Storage

Store at 2-8°C

Shipped In

Wet ice

Specifications

Synonyms

1111096-20-8 | 2-(4-CHLORO-3, 5-DIMETHYLPHENYL)-4, 4, 5, 5-TETRAMETHYL-1, 3, 2-DIOXABOROLANE | 3, 5-Dimethyl-4-chlorophenylboronic acid pinacol ester | 4-chloro-3, 5-dimethylphenylboronic acid, pinacol ester | SCHEMBL15261973 | DTXSID10682230 | RDHCSMWEYOUZIO-UHFFFAOYSA-N | MF

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: B1(OC(C(O1)(C)C)(C)C)C2=CC(=C(C(=C2)C)Cl)C
• IUPAC Name: 2-(4-chloro-3,5-dimethylphenyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
• InChIKey: RDHCSMWEYOUZIO-UHFFFAOYSA-N
• INCHI: 1S/C14H20BClO2/c1-9-7-11(8-10(2)12(9)16)15-17-13(3,4)14(5,6)18-15/h7-8H,1-6H3
• Isomeric SMILES: B1(OC(C(O1)(C)C)(C)C)C2=CC(=C(C(=C2)C)Cl)C
• Molecular Weight: 266.6
• Reaxy-Rn: 14295705
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=14295705&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • Class Benzene and substituted derivatives
      • Subclass Xylenes

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Class: Benzene and substituted derivatives
• Subclass: Xylenes
• Intermediate Tree Nodes: Not available
• Direct Parent: m-Xylenes
• Alternative Parents: Chlorobenzenes Aryl chlorides Dioxaborolanes Boronic acid esters Oxacyclic compounds Organic metalloid salts Organooxygen compounds Organometalloid compounds Organochlorides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: M-xylene - Chlorobenzene - Halobenzene - Aryl chloride - Aryl halide - Boronic acid ester - 1,3,2-dioxaborolane - Boronic acid derivative - Oxacycle - Organic metalloid salt - Organoheterocyclic compound - Organooxygen compound - Hydrocarbon derivative - Organic oxygen compound - Organochloride - Organohalogen compound - Organic metalloid moeity - Aromatic heteromonocyclic compound
• Description: This compound belongs to the class of organic compounds known as m-xylenes. These are aromatic compounds that contain a m-xylene moiety, which is a monocyclic benzene carrying exactly two methyl groups at the 1- and 3-positions.
• 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: 266.570 g/mol
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 1
• Exact Mass: 266.124 Da
• Monoisotopic Mass: 266.124 Da
• Topological Polar Surface Area: 18.500 Ų
• Heavy Atom Count: 18
• Formal Charge: 0
• Complexity: 291.000
• 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