3,4-(Methylenedioxy)phenylboronic Acid

Inquiry

Molecular Formula:

C7H7O4B

Molecular Weight:

165.94

CAS Number:

94839-07-3

Catalog Number:

94839-07-3

Product Information

Molecular Formula:

C7H7O4B

Molecular Weight:

165.94

Description

Reactant involved in: Petasis reaction between glyoxylic acid, α-amino phosphonates, and organylboronic acids; Mannich-type multicomponent assembly and 1,3-dipolar cycloaddition for synthesis of tetrahydroisoquinoline fused isoxazolidine scafford; Suzuki-Miyaura cross-coupling of aryl and heteroaryl halides; Oxidative Heck reaction for synthesis of functionalized cinnamaldehyde derivatives; Intramolecular Alder-ene and Pictet-Spengler reactions for synthesis of crinine.

Synonyms

1,3-benzodioxol-5-ylboronic acid; 1,3-benzodioxol-5-ylboronic acid

IUPAC Name

1,3-benzodioxol-5-ylboronic acid

Canonical SMILES

B(C1=CC2=C(C=C1)OCO2)(O)O

InChI

InChI=1S/C7H7BO4/c9-8(10)5-1-2-6-7(3-5)12-4-11-6/h1-3,9-10H,4H2

InChI Key

CMHPUBKZZPSUIQ-UHFFFAOYSA-N

Boiling Point

347.342 °C at 760 mmHg

Melting Point

224-229 °C (lit.)

Flash Point

Not applicable

Purity

≥ 95 %

Density

1.423 g/cm³

Storage

Keep in dark place, Sealed in dry, Room Temperature

LogP

-0.90490

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

Hydrogen Bond Acceptor Count

Rotatable Bond Count

Exact Mass

166.0437389 g/mol

Monoisotopic Mass

166.0437389 g/mol

Topological Polar Surface Area

58.9Å²

Heavy Atom Count

Formal Charge

Complexity

164

Isotope Atom Count

Defined Atom Stereocenter Count

Undefined Atom Stereocenter Count

Defined Bond Stereocenter Count

Undefined Bond Stereocenter Count

Covalently-Bonded Unit Count

Compound Is Canonicalized

Yes

Patents

Publication Number	Title	Priority Date
CN-113773273-A	Benzisothiazole compound, preparation method and application thereof	2021-09-15
CN-113480555-A	Lignan compound containing 3, 7-dioxabicyclo [3,3,0] octane structure as well as preparation method and application thereof	2021-08-11
US-11192912-B1	Synthesis of biaryl ketones and biaryl diketones via carbonylative Suzuki-Miyaura coupling reactions catalyzed by bridged bis(N-heterocyclic carbene)palladium(II) catalysts	2020-10-15
CN-111518058-A	Oxathiazine compound and application thereof	2020-05-29
CN-111518058-B	Oxathiazine compound and application thereof	2020-05-29
CN-111559990-A	Micromolecular oxathiazine derivative and application thereof	2020-05-29
CN-111559990-B	Micromolecular oxathiazine derivative and application thereof	2020-05-29
WO-2021238587-A1	Micromolecular oxathiazine derivative and use thereof	2020-05-29
WO-2021238588-A1	Oxathiazine compound and use thereof	2020-05-29
KR-20210108555-A	1,3,4-Oxadiazol Derivative Compounds as Histone Deacetylase 6 Inhibitor, and the Pharmaceutical Composition Comprising the same	2020-02-25

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

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