Ethyl 2-(3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl)acetate - ≥97% , CAS No.1198615-70-1

CAS: 1198615-70-1 Cat. No.: E190021 Peso molecular: 290.16

GRADE & PURITY ≥97%

Synonyms

DTXSID80682242 | MFCD08704682 | (3-ETHOXYCARBONYLMETHYLPHENYL)BORONIC ACID, PINACOL ESTER | AKOS015999485 | SCHEMBL1238039 | AMY22168 | [3-(4,4,5,5-tetramethyl-[1,3,2]dioxaborolan-2-yl)-phenyl]-acetic acid ethyl ester | Ethyl 2-(3-(4,4,5,5-tetramethyl-1,3

Storage

Room temperature

Shipped In

Normal

Specifications

Sinónimos

DTXSID80682242 | MFCD08704682 | (3-ETHOXYCARBONYLMETHYLPHENYL)BORONIC ACID, PINACOL ESTER | AKOS015999485 | SCHEMBL1238039 | AMY22168 | [3-(4, 4, 5, 5-tetramethyl-[1, 3, 2]dioxaborolan-2-yl)-phenyl]-acetic acid ethyl ester | Ethyl 2-(3-(4, 4, 5, 5-tetramethyl-1, 3

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)CC(=O)OCC
• IUPAC Name: ethyl 2-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]acetate
• InChIKey: QZCVHKSHHLVLNZ-UHFFFAOYSA-N
• INCHI: 1S/C16H23BO4/c1-6-19-14(18)11-12-8-7-9-13(10-12)17-20-15(2,3)16(4,5)21-17/h7-10H,6,11H2,1-5H3
• Isómeros SMILES: B1(OC(C(O1)(C)C)(C)C)C2=CC(=CC=C2)CC(=O)OCC
• Peso molecular: 290.16
• Reaxy-Rn: 14560749
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=14560749&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • Clase Benzene and substituted derivatives

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Clase: Benzene and substituted derivatives
• Subclass: Not available
• Intermediate Tree Nodes: Not available
• Direct Parent: Benzene and substituted derivatives
• Alternative Parents: Dioxaborolanes Boronic acid esters Carboxylic acid esters Oxacyclic compounds Organic metalloid salts Monocarboxylic acids and derivatives Organometalloid compounds Organic oxides Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Monocyclic benzene moiety - Boronic acid ester - 1,3,2-dioxaborolane - Boronic acid derivative - Carboxylic acid ester - Carboxylic acid derivative - Oxacycle - Organic metalloid salt - Monocarboxylic acid or derivatives - Organoheterocyclic compound - Organic oxygen compound - Organic oxide - Hydrocarbon derivative - Organic metalloid moeity - Organooxygen compound - Carbonyl group - Aromatic heteromonocyclic compound
• Descripción: This compound belongs to the class of organic compounds known as benzene and substituted derivatives. These are aromatic compounds containing one monocyclic ring system consisting of benzene.
• 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: 290.200 g/mol
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 5
• Exact Mass: 290.169 Da
• Monoisotopic Mass: 290.169 Da
• Topological Polar Surface Area: 44.800 Ų
• Heavy Atom Count: 21
• Formal Charge: 0
• Complexity: 364.000
• 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