3-bromo-5-methylthiophenylboronic acid pinacol ester - ≥96% , CAS No.1256359-20-2

CAS: 1256359-20-2 Cat. No.: B180688 Molecular Weight: 329.1

GRADE & PURITY ≥96%

Synonyms

2-[3-Bromo-5-(methylsulfanyl)phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane | A890098 | AT16284 | 3-bromo-5-methylthiophenylboronic acid pinacol ester | 2-(3-Bromo-5-(methylthio)phenyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane | 1,3,2-Dioxaborolane, 2-[3-

Storage

Room temperature

Shipped In

Normal

Specifications

Synonyms

2-[3-Bromo-5-(methylsulfanyl)phenyl]-4, 4, 5, 5-tetramethyl-1, 3, 2-dioxaborolane | A890098 | AT16284 | 3-bromo-5-methylthiophenylboronic acid pinacol ester | 2-(3-Bromo-5-(methylthio)phenyl)-4, 4, 5, 5-tetramethyl-1, 3, 2-dioxaborolane | 1, 3, 2-Dioxaborolane, 2-[3-

Specifications & Purity

≥96%

Storage

Room temperature

Shipped In

Normal

Purity

≥96%

Names and Identifiers

• Canonical Smiles: B1(OC(C(O1)(C)C)(C)C)C2=CC(=CC(=C2)Br)SC
• IUPAC Name: 2-(3-bromo-5-methylsulfanylphenyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
• InChIKey: WPCGZCGXKQLVBR-UHFFFAOYSA-N
• INCHI: 1S/C13H18BBrO2S/c1-12(2)13(3,4)17-14(16-12)9-6-10(15)8-11(7-9)18-5/h6-8H,1-5H3
• Isomeric SMILES: B1(OC(C(O1)(C)C)(C)C)C2=CC(=CC(=C2)Br)SC
• Molecular Weight: 329.1
• Reaxy-Rn: 31030144
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=31030144&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organosulfur compounds
    • Class Thioethers
      • Subclass Aryl thioethers

• Kingdom: Organic compounds
• Superclass: Organosulfur compounds
• Class: Thioethers
• Subclass: Aryl thioethers
• Intermediate Tree Nodes: Not available
• Direct Parent: Aryl thioethers
• Alternative Parents: Thiophenol ethers Bromobenzenes Alkylarylthioethers Aryl bromides Dioxaborolanes Boronic acid esters Sulfenyl compounds Oxacyclic compounds Organic metalloid salts Organooxygen compounds Organometalloid compounds Organobromides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Aryl thioether - Thiophenol ether - Bromobenzene - Halobenzene - Alkylarylthioether - Aryl bromide - Aryl halide - Monocyclic benzene moiety - Benzenoid - Boronic acid ester - 1,3,2-dioxaborolane - Boronic acid derivative - Organoheterocyclic compound - Organic metalloid salt - Oxacycle - Sulfenyl compound - Organobromide - Organic metalloid moeity - Organohalogen compound - Organic oxygen compound - Hydrocarbon derivative - Organooxygen compound - Aromatic heteromonocyclic compound
• Description: This compound belongs to the class of organic compounds known as aryl thioethers. These are organosulfur compounds containing a thioether group that is substituted by an aryl 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: 329.100 g/mol
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 2
• Exact Mass: 328.03 Da
• Monoisotopic Mass: 328.03 Da
• Topological Polar Surface Area: 43.800 Ų
• Heavy Atom Count: 18
• Formal Charge: 0
• Complexity: 295.000
• 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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