3-Ethoxycarbonylphenylboronic acid - ≥97% , CAS No.4334-87-6

CAS: 4334-87-6 Cat. No.: E101960 Fórmula: C₂H₅OCOC₆H₄B(OH)₂ Peso molecular: 193.99 Beilstein Registry Number: 16(4)1683 Número CE: 626-771-9

GRADE & PURITY ≥97%

Synonyms

3-Ethoxycarbonylphenylboronic acid | 3-ethoxycarbonyl-phenylboronic acid | 3-(ethoxycarbonyl)phenyl boronic acid | BDBM26123 | Benzoic acid, m-borono-, 1-ethyl ester | (3-ethoxycarbonylphenyl)boronic Acid | 3-Ethoxycarbonylbenzeneboronic acid | 3-ethoxyca

Storage

Room temperature

Shipped In

Normal

Specifications

Sinónimos

3-Ethoxycarbonylphenylboronic acid | 3-ethoxycarbonyl-phenylboronic acid | 3-(ethoxycarbonyl)phenyl boronic acid | BDBM26123 | Benzoic acid, m-borono-, 1-ethyl ester | (3-ethoxycarbonylphenyl)boronic Acid | 3-Ethoxycarbonylbenzeneboronic acid | 3-ethoxyca

Especificações e pureza

≥97%

Condições de armazenamento de armazenamento

Room temperature

Enviado em

Normal

Pureza

≥97%

Nomes e identificadores

Pubchem Sid

504762509

Pubchem Sid Url

https://pubchem.ncbi.nlm.nih.gov/substance/504762509

Sorrisos canónicos

B(C1=CC(=CC=C1)C(=O)OCC)(O)O

IUPAC Name

(3-ethoxycarbonylphenyl)boronic acid

InChIKey

REHVCPNQQBDOJJ-UHFFFAOYSA-N

INCHI

1S/C9H11BO4/c1-2-14-9(11)7-4-3-5-8(6-7)10(12)13/h3-6,12-13H,2H2,1H3

SMILES isoméricas

B(C1=CC(=CC=C1)C(=O)OCC)(O)O

WGK Alemanha

3

Peso molecular

193.99

Beilstein

16(4)1683

Reaxy-Rn

3272671

Reaxys-RN_link_address

https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=3272671&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • Classe Benzene and substituted derivatives
      • Subclass Benzoic acids and derivatives

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Classe: Benzene and substituted derivatives
• Subclass: Benzoic acids and derivatives
• Intermediate Tree Nodes: Not available
• Direct Parent: Benzoic acid esters
• Alternative Parents: Benzoyl derivatives Carboxylic acid esters Boronic acids Organic metalloid salts Organooxygen compounds Organometalloid compounds Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Benzoate ester - Benzoyl - Carboxylic acid ester - Boronic acid - Boronic acid derivative - Organic metalloid salt - Carboxylic acid derivative - Organic oxygen compound - Organic oxide - Hydrocarbon derivative - Organooxygen compound - Organic metalloid moeity - Aromatic homomonocyclic compound
• Descrição: This compound belongs to the class of organic compounds known as benzoic acid esters. These are ester derivatives of benzoic acid.
• 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

Alvos associados (não humanos)

Faah Anandamide amidohydrolase (3907 Activities)

Discover Target: Faah

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

Mecanismos de ação

Propriedades químicas e físicas

• Solubilidade: Soluble in Methanol
• Ponto de fusão (°C): 135-139°C
• Peso molecular: 193.990 g/mol
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 4
• Exact Mass: 194.075 Da
• Monoisotopic Mass: 194.075 Da
• Topological Polar Surface Area: 66.800 Ų
• Heavy Atom Count: 14
• Formal Charge: 0
• Complexity: 195.000
• 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

Perguntas frequentes

What is the purity of this product?

This product is supplied at ≥97% purity (chemical assay). Lot-specific values are stated on the Certificate of Analysis.

How should this product be stored?

Store at room temperature.

How is this product shipped?

This product ships under standard ambient conditions. No temperature-controlled packaging is required.

What are the CAS number, molecular formula and molecular weight?

The CAS Number is 4334-87-6, the molecular formula is C9H11BO4, and the molecular weight is 193.99 g/mol. InChIKey REHVCPNQQBDOJJ-UHFFFAOYSA-N.

What documentation is provided?

Available product documentation, including Certificates of Analysis (COA), Safety Data Sheets (SDS), and specification sheets, is shown in the product document area. Document availability and access follow the current site policy.