3-Ethoxycarbonylphenylboronic Acid - CAS 4334-87-6
Catalog: |
BB025391 |
Product Name: |
3-Ethoxycarbonylphenylboronic Acid |
CAS: |
4334-87-6 |
Synonyms: |
(3-ethoxycarbonylphenyl)boronic acid; (3-ethoxycarbonylphenyl)boronic acid |
IUPAC Name: | (3-ethoxycarbonylphenyl)boronic acid |
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. |
Molecular Weight: | 193.99 |
Molecular Formula: | C9H11O4B |
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 ℃ at 760 mmHg |
Melting Point: | 135-139 ℃ (lit.) |
Flash Point: | Not applicable |
Purity: | ≥ 95 % |
Density: | 1.21 g/cm3 |
MDL: | MFCD02179444 |
LogP: | -0.45690 |
GHS Hazard Statement: | H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation] |
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 |
Publication Number | Title | Priority Date |
CN-112939943-A | Benzimidazole compound, preparation method thereof and application of benzimidazole compound in preparation of iron death inhibitor | 20210125 |
CN-113493433-A | Benzopyrone derivative capable of being used as GPR35 receptor agonist, preparation method and application thereof | 20200318 |
WO-2021105906-A1 | Aryl and heteroaryl compounds, and therapeutic uses thereof in conditions associated with the alteration of the activity of galactocerebrosidase | 20191125 |
US-2021053917-A1 | Novel thyromimetics | 20190301 |
WO-2020180624-A1 | Novel thyromimetics | 20190301 |
PMID | Publication Date | Title | Journal |
21378917 | 20090901 | Metal-free carbon-carbon bond-forming reductive coupling between boronic acids and tosylhydrazones | Nature chemistry |
18983140 | 20081127 | Discovery of boronic acids as novel and potent inhibitors of fatty acid amide hydrolase | Journal of medicinal chemistry |
Complexity: | 195 |
Compound Is Canonicalized: | Yes |
Covalently-Bonded Unit Count: | 1 |
Defined Atom Stereocenter Count: | 0 |
Defined Bond Stereocenter Count: | 0 |
Exact Mass: | 194.0750390 |
Formal Charge: | 0 |
Heavy Atom Count: | 14 |
Hydrogen Bond Acceptor Count: | 4 |
Hydrogen Bond Donor Count: | 2 |
Isotope Atom Count: | 0 |
Monoisotopic Mass: | 194.0750390 |
Rotatable Bond Count: | 4 |
Topological Polar Surface Area: | 66.8 Å2 |
Undefined Atom Stereocenter Count: | 0 |
Undefined Bond Stereocenter Count: | 0 |
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