4-(2-Bromoethoxy)benzeneboronic acid pinacol ester(contains varying amounts of Anhydride) - ≥96% , CAS No.913836-27-8

CAS: 913836-27-8 Cat. No.: B188144 Molecular Weight: 327

GRADE & PURITY ≥96%

Synonyms

FT-0687820 | MFCD09027285 | 2-[4-(2-Bromoethoxy)phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane | 1,3,2-Dioxaborolane,2-[4-(2-bromoethoxy)phenyl]-4,4,5,5-tetramethyl- | AT16840 | AS-68002 | 4-(2-Bromoethoxy)benzeneboronic acid, pinacol ester | 4-(2-Bromoe

Storage

Room temperature

Shipped In

Normal

Specifications

Synonyms

FT-0687820 | MFCD09027285 | 2-[4-(2-Bromoethoxy)phenyl]-4, 4, 5, 5-tetramethyl-1, 3, 2-dioxaborolane | 1, 3, 2-Dioxaborolane, 2-[4-(2-bromoethoxy)phenyl]-4, 4, 5, 5-tetramethyl- | AT16840 | AS-68002 | 4-(2-Bromoethoxy)benzeneboronic acid, pinacol ester | 4-(2-Bromoe

Specifications & Purity

≥96%

Storage

Room temperature

Shipped In

Normal

Purity

≥96%

Names and Identifiers

• Pubchem Sid: 504770250
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/504770250
• Canonical Smiles: B1(OC(C(O1)(C)C)(C)C)C2=CC=C(C=C2)OCCBr
• IUPAC Name: 2-[4-(2-bromoethoxy)phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
• InChIKey: NTTOMYNPPZBRBG-UHFFFAOYSA-N
• INCHI: 1S/C14H20BBrO3/c1-13(2)14(3,4)19-15(18-13)11-5-7-12(8-6-11)17-10-9-16/h5-8H,9-10H2,1-4H3
• Isomeric SMILES: B1(OC(C(O1)(C)C)(C)C)C2=CC=C(C=C2)OCCBr
• Molecular Weight: 327
• Reaxy-Rn: 26985045
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=26985045&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • Class Phenol ethers

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Class: Phenol ethers
• Subclass: Not available
• Intermediate Tree Nodes: Not available
• Direct Parent: Phenol ethers
• Alternative Parents: Phenoxy compounds Alkyl aryl ethers Dioxaborolanes Boronic acid esters Oxacyclic compounds Organic metalloid salts Organometalloid compounds Organobromides Hydrocarbon derivatives Alkyl bromides
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Phenoxy compound - Phenol ether - Alkyl aryl ether - Monocyclic benzene moiety - Boronic acid ester - 1,3,2-dioxaborolane - Boronic acid derivative - Oxacycle - Organic metalloid salt - Organoheterocyclic compound - Ether - Alkyl halide - Alkyl bromide - Organic oxygen compound - Hydrocarbon derivative - Organohalogen compound - Organic metalloid moeity - Organobromide - Organooxygen compound - Aromatic heteromonocyclic compound
• Description: This compound belongs to the class of organic compounds known as phenol ethers. These are aromatic compounds containing an ether group substituted with a benzene ring.
• 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): 90-92°C
• Molecular Weight: 327.020 g/mol
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 4
• Exact Mass: 326.069 Da
• Monoisotopic Mass: 326.069 Da
• Topological Polar Surface Area: 27.700 Ų
• Heavy Atom Count: 19
• Formal Charge: 0
• Complexity: 285.000
• 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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