1,3-Benzodioxole-5-boronic Acid Pinacol Ester

Product Information

Molecular Formula:
C13H17O4B
Molecular Weight:
248.08
Description
1,3-Benzodioxole-5-boronic Acid Pinacol Ester (CAS# 94838-82-1) is a useful research chemical.
Synonyms
2-(1,3-benzodioxol-5-yl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane; 2-(1,3-benzodioxol-5-yl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
IUPAC Name
2-(1,3-benzodioxol-5-yl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
Canonical SMILES
B1(OC(C(O1)(C)C)(C)C)C2=CC3=C(C=C2)OCO3
InChI
InChI=1S/C13H17BO4/c1-12(2)13(3,4)18-14(17-12)9-5-6-10-11(7-9)16-8-15-10/h5-7H,8H2,1-4H3
InChI Key
OZPPRBAFKGOJLZ-UHFFFAOYSA-N
Boiling Point
337.1 °C at 760 mmHg
Flash Point
Not applicable
Density
1.15 g/cm3
Storage
Inert atmosphere, 2-8 °C
LogP
1.71450

Safety Information

Precautionary Statement
P261, P264, P264+P265, P270, P271, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, P317, P319, P321, P330, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501
Signal Word
Warning

Computed Properties

Hydrogen Bond Donor Count
0
Hydrogen Bond Acceptor Count
4
Rotatable Bond Count
1
Exact Mass
248.1219892 g/mol
Monoisotopic Mass
248.1219892 g/mol
Topological Polar Surface Area
36.9Ų
Heavy Atom Count
18
Formal Charge
0
Complexity
315
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
EP-3919479-A1 Compound having benzo seven-membered ring structure, preparation method therefor, and use thereof 2019-02-02
WO-2020121261-A1 3,3-difluoroallylamines or salts thereof and pharmaceutical compositions comprising the same 2018-12-14
US-2020223827-A1 3,3-difluoroallylamines or salts thereof and pharmaceutical compositions comprising the same 2018-12-14
AU-2019398910-A1 3,3-difluoroallylamines or salts thereof and pharmaceutical compositions comprising the same 2018-12-14
BR-112021010341-A2 3,3-difluoroallylamines or salts thereof and pharmaceutical compositions comprising the same 2018-12-14
CN-113330001-A 3, 3-difluoroallylamine or salt thereof and pharmaceutical composition containing same 2018-12-14
EP-3894398-A1 3,3-difluoroallylamines or salts thereof and pharmaceutical compositions comprising the same 2018-12-14
KR-20200073499-A Novel 3,3-difluoroallylamine derivatives or its salt and pharmaceutical compositions comprising the same 2018-12-14
KR-20210092312-A 3,3-difluoroallylamine or salts thereof and pharmaceutical compositions comprising the same 2018-12-14
JP-2022512398-A 3,3-Difluoroallylamine or a salt thereof and a pharmaceutical composition containing them. 2018-12-14
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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