3-Ethoxycarbonylphenylboronic Acid

Product Information

Molecular Formula:
C9H11O4B
Molecular Weight:
193.99
Description
Reactant for: Palladium-catalyzed Suzuki-Miyaura coupling; Palladium-catalyzed arylation of aldehydes; Reductive cross coupling reactions; Preparation of β3-adrenergic receptor agonist; Transmetalation reactions.
Synonyms
(3-ethoxycarbonylphenyl)boronic acid; (3-ethoxycarbonylphenyl)boronic acid
IUPAC Name
(3-ethoxycarbonylphenyl)boronic acid
Canonical SMILES
B(C1=CC(=CC=C1)C(=O)OCC)(O)O
InChI
InChI=1S/C9H11BO4/c1-2-14-9(11)7-4-3-5-8(6-7)10(12)13/h3-6,12-13H,2H2,1H3
InChI Key
REHVCPNQQBDOJJ-UHFFFAOYSA-N
Boiling Point
368.4 °C at 760 mmHg
Melting Point
135-139 °C (lit.)
Flash Point
Not applicable
Purity
≥ 95 %
Density
1.21 g/cm3
LogP
-0.45690

Safety Information

Hazards
H315 - H319 - H335
Precautionary Statement
P261, P264, P271, P280, P302+P352, P304+P340, P305+P351+P338, P312, P321, P332+P313, P337+P313, P362, P403+P233, P405, and P501
Signal Word
Warning

Computed Properties

Hydrogen Bond Donor Count
2
Hydrogen Bond Acceptor Count
4
Rotatable Bond Count
4
Exact Mass
194.0750390 g/mol
Monoisotopic Mass
194.0750390 g/mol
Topological Polar Surface Area
66.8Ų
Heavy Atom Count
14
Formal Charge
0
Complexity
195
Isotope Atom Count
0
Defined Atom Stereocenter Count
0
Undefined Atom Stereocenter Count
0
Defined Bond Stereocenter Count
0
Undefined Bond Stereocenter Count
0
Covalently-Bonded Unit Count
1
Compound Is Canonicalized
Yes

Patents

Publication Number Title Priority Date
CN-112939943-A Benzimidazole compound, preparation method thereof and application of benzimidazole compound in preparation of iron death inhibitor 2021-01-25
WO-2021242753-A1 Mitochondrial targeting compounds for the treatment of associated diseases 2020-05-26
CN-113683598-A Immunomodulator 2020-05-18
CN-113493433-A Benzopyrone derivative capable of being used as GPR35 receptor agonist, preparation method and application thereof 2020-03-18
WO-2021105906-A1 Aryl and heteroaryl compounds, and therapeutic uses thereof in conditions associated with the alteration of the activity of galactocerebrosidase 2019-11-25
TW-202126638-A BET decomposer 2019-09-30
US-2021053917-A1 Novel thyromimetics 2019-03-01
WO-2020180624-A1 Novel thyromimetics 2019-03-01
CA-3130371-A1 Novel thyromimetics 2019-03-01
AU-2020232205-A1 Novel thyromimetics 2019-03-01

Literatures

PMID Publication Date Title Journal
21378917 2009-09-01 Metal-free carbon-carbon bond-forming reductive coupling between boronic acids and tosylhydrazones Nature chemistry
18983140 2008-11-27 Discovery of boronic acids as novel and potent inhibitors of fatty acid amide hydrolase Journal of medicinal chemistry
The molarity calculator equation

Mass (g) = Concentration (mol/L) × Volume (L) × Molecular Weight (g/mol)

The dilution calculator equation

Concentration (start) × Volume (start) = Concentration (final) × Volume (final)

This equation is commonly abbreviated as: C1V1 = C2V2

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