2-(5-Bromo-2-methoxyphenyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane - ≥98% , CAS No.868629-78-1

CAS: 868629-78-1 Cat. No.: B590419 Molecular Weight: 313

GRADE & PURITY ≥98%

Synonyms

A916940 | DTXSID70725495 | 2-(5-BROMO-2-METHOXYPHENYL)-4,4,5,5-TETRAMETHYL-1,3,2-DIOXABOROLANE | AKOS016006562 | AS-2854 | E83828 | MFCD17215812 | 5-Bromo-2-methoxyphenylboronic acid pinacol ester | FT-0720673

Storage

Store at 2-8°C,Protected from light,Desiccated

Shipped In

Wet ice

Specifications

Synonyms

A916940 | DTXSID70725495 | 2-(5-BROMO-2-METHOXYPHENYL)-4, 4, 5, 5-TETRAMETHYL-1, 3, 2-DIOXABOROLANE | AKOS016006562 | AS-2854 | E83828 | MFCD17215812 | 5-Bromo-2-methoxyphenylboronic acid pinacol ester | FT-0720673

Specifications & Purity

≥98%

Storage

Store at 2-8°C, Protected from light, Desiccated

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=C(C=CC(=C2)Br)OC
• IUPAC Name: 2-(5-bromo-2-methoxyphenyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
• InChIKey: YAHLNIAKBFYRMV-UHFFFAOYSA-N
• INCHI: 1S/C13H18BBrO3/c1-12(2)13(3,4)18-14(17-12)10-8-9(15)6-7-11(10)16-5/h6-8H,1-5H3
• Isomeric SMILES: B1(OC(C(O1)(C)C)(C)C)C2=C(C=CC(=C2)Br)OC
• Molecular Weight: 313
• Reaxy-Rn: 21030650
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=21030650&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • Class Phenol ethers
      • Subclass Anisoles

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Class: Phenol ethers
• Subclass: Anisoles
• Intermediate Tree Nodes: Not available
• Direct Parent: Anisoles
• Alternative Parents: Phenoxy compounds Methoxybenzenes Bromobenzenes Alkyl aryl ethers Aryl bromides Dioxaborolanes Boronic acid esters Oxacyclic compounds Organic metalloid salts Organometalloid compounds Organobromides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Phenoxy compound - Anisole - Methoxybenzene - Alkyl aryl ether - Bromobenzene - Halobenzene - Aryl bromide - Aryl halide - Monocyclic benzene moiety - 1,3,2-dioxaborolane - Boronic acid ester - Boronic acid derivative - Organic metalloid salt - Ether - Oxacycle - Organoheterocyclic compound - Organic metalloid moeity - Organohalogen compound - Hydrocarbon derivative - Organic oxygen compound - Organobromide - Organooxygen compound - Aromatic heteromonocyclic compound
• Description: This compound belongs to the class of organic compounds known as anisoles. These are organic compounds containing a methoxybenzene or a derivative thereof.
• 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: 313.000 g/mol
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 2
• Exact Mass: 312.053 Da
• Monoisotopic Mass: 312.053 Da
• Topological Polar Surface Area: 27.700 Ų
• Heavy Atom Count: 18
• Formal Charge: 0
• Complexity: 293.000
• 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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