trans-1-Propene-1-boronic Acid

Product Information

Molecular Formula:
C3H7O2B
Molecular Weight:
85.90
Description
Reactant for: Palladium-phosphine-catalyzed Suzuki-Miyaura coupling reactions; Cu(II)-mediated Ullmann-type coupling. Reactant for preparation of: Alkynylphenoxyacetic acids as DP2 receptor antagonists for treatment of allergic inflammatory diseases; Tetrahydrobenzothiophenes as conformationally restricted enol-mimic inhibitors of type II dehydroquinase via Paal-Knorr synthesis involving Suzuki coupling; Highly substituted benzannulated cyclooctanol derivatives by samarium diiodide-mediated cyclization; Stereospecific dienes via nickel-catalyzed three-component reductive coupling with alkynes and enones Reactant for; Palladium-phosphine-catalyzed Suzuki-Miyaura coupling reactions ; Cu(II)-mediated Ullmann-type coupling ; Palladium-catalyzed Sonogashira cross-coupling Reactant for preparation of; Alkynylphenoxyacetic acids as DP2 receptor antagonists for treatment of allergic inflammatory diseases ; Tetrahydrobenzothiophenes as conformationally restricted enol-mimic inhibitors of type II dehydroquinase via Paal-Knorr synthesis involving Suzuki coupling ; Highly substituted benzannulated cyclooctanol derivatives by samarium diiodide-mediated cyclization ; Stereospecific dienes via nickel-catalyzed three-component reductive coupling with alkynes and enones.
Synonyms
[(E)-prop-1-enyl]boronic acid; [(E)-prop-1-enyl]boronic acid
IUPAC Name
[(E)-prop-1-enyl]boronic acid
Canonical SMILES
B(C=CC)(O)O
InChI
InChI=1S/C3H7BO2/c1-2-3-4(5)6/h2-3,5-6H,1H3/b3-2+
InChI Key
CBMCZKMIOZYAHS-NSCUHMNNSA-N
Boiling Point
175.6 °C at 760 mmHg
Melting Point
123-127 °C (lit.)
Flash Point
Not applicable
Purity
≥ 95.0 %
Density
0.969 g/cm3
Appearance
Solid
Storage
2-8 °C
LogP
-0.42550

Safety Information

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
2
Rotatable Bond Count
1
Exact Mass
86.0539096 g/mol
Monoisotopic Mass
86.0539096 g/mol
Topological Polar Surface Area
40.5Ų
Heavy Atom Count
6
Formal Charge
0
Complexity
50.8
Isotope Atom Count
0
Defined Atom Stereocenter Count
0
Undefined Atom Stereocenter Count
0
Defined Bond Stereocenter Count
1
Undefined Bond Stereocenter Count
0
Covalently-Bonded Unit Count
1
Compound Is Canonicalized
Yes

Patents

Publication Number Title Priority Date
JP-2022021687-A Method for Producing N-Substituted (Meta) Acrylamide 2020-07-22
WO-2021247774-A1 Gel for use in gastrointestinal endoscopy and endodermal, epidermal, and other mucosal uses 2020-06-02
WO-2021160087-A1 Quinolyl phosphine oxide compound, and composition and application thereof 2020-02-14
WO-2021126970-A1 Sequential targeting in crosslinking nano-theranostics for treating brain tumors 2019-12-17
US-2021107901-A1 Bicyclic amines as cdk2 inhibitors 2019-10-11
WO-2021072232-A1 Bicyclic amines as cdk2 inhibitors 2019-10-11
WO-2021032088-A1 Method for preparing l-erythrobiopterin compound 2019-08-19
CN-112390800-A Preparation method of L-erythro biopterin compound 2019-08-19
CN-112390800-B Preparation method of L-erythro biopterin compound 2019-08-19
WO-2021026672-A1 Heterocyclic wdr5 inhibitors as anti-cancer compounds 2019-08-09
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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