3-Bromo-5-(ethoxycarbonylmethoxy)phenylboronic acid, pinacol ester - ≥97% , CAS No.1218789-53-7

CAS: 1218789-53-7 Cat. No.: B180324 Peso molecular: 385.1 PubChem CID: 46739686

GRADE & PURITY ≥97%

Synonyms

Ethyl2-(3-bromo-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenoxy)acetate | Acetic acid, 2-[3-bromo-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenoxy]-, ethyl ester | ethyl 2-[3-bromo-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenoxy]acetat

Storage

Room temperature

Shipped In

Normal

Specifications

Sinónimos

Ethyl2-(3-bromo-5-(4, 4, 5, 5-tetramethyl-1, 3, 2-dioxaborolan-2-yl)phenoxy)acetate | Acetic acid, 2-[3-bromo-5-(4, 4, 5, 5-tetramethyl-1, 3, 2-dioxaborolan-2-yl)phenoxy]-, ethyl ester | ethyl 2-[3-bromo-5-(4, 4, 5, 5-tetramethyl-1, 3, 2-dioxaborolan-2-yl)phenoxy]acetat

Especificaciones y pureza

≥97%

Condiciones de almacenamiento de almacenamiento

Room temperature

Enviado en

Normal

Pureza

≥97%

Nombres e identificadores

• Sonrisas canónicas: B1(OC(C(O1)(C)C)(C)C)C2=CC(=CC(=C2)Br)OCC(=O)OCC
• IUPAC Name: ethyl 2-[3-bromo-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenoxy]acetate
• InChIKey: HPHRPAOKTKCCHZ-UHFFFAOYSA-N
• INCHI: 1S/C16H22BBrO5/c1-6-20-14(19)10-21-13-8-11(7-12(18)9-13)17-22-15(2,3)16(4,5)23-17/h7-9H,6,10H2,1-5H3
• Isómeros SMILES: B1(OC(C(O1)(C)C)(C)C)C2=CC(=CC(=C2)Br)OCC(=O)OCC
• PubChem CID: 46739686
• Peso molecular: 385.1

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • Clase Benzene and substituted derivatives
      • Subclass Phenoxyacetic acid derivatives

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Clase: Benzene and substituted derivatives
• Subclass: Phenoxyacetic acid derivatives
• Intermediate Tree Nodes: Not available
• Direct Parent: Phenoxyacetic acid derivatives
• Alternative Parents: Phenoxy compounds Phenol ethers Alkyl aryl ethers Bromobenzenes Aryl bromides Boronic acid esters Dioxaborolanes Carboxylic acid esters Oxacyclic compounds Organic metalloid salts Monocarboxylic acids and derivatives Carbonyl compounds Hydrocarbon derivatives Organic oxides Organobromides Organometalloid compounds
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Phenoxyacetate - Phenoxy compound - Phenol ether - Alkyl aryl ether - Bromobenzene - Halobenzene - Aryl halide - Aryl bromide - Boronic acid ester - 1,3,2-dioxaborolane - Boronic acid derivative - Carboxylic acid ester - Organic metalloid salt - Organoheterocyclic compound - Carboxylic acid derivative - Oxacycle - Ether - Monocarboxylic acid or derivatives - Organic oxygen compound - Carbonyl group - Organic metalloid moeity - Organooxygen compound - Organobromide - Organic oxide - Hydrocarbon derivative - Organohalogen compound - Aromatic heteromonocyclic compound
• Descripción: This compound belongs to the class of organic compounds known as phenoxyacetic acid derivatives. These are compounds containing an anisole where the methane group is linked to an acetic acid or a derivative.
• 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

Propiedades químicas y físicas

• Peso molecular: 385.100 g/mol
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 6
• Exact Mass: 384.074 Da
• Monoisotopic Mass: 384.074 Da
• Topological Polar Surface Area: 54.000 Ų
• Heavy Atom Count: 23
• Formal Charge: 0
• Complexity: 413.000
• 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