3-Cyanophenylboronic acid MIDA ester

Inquiry

Molecular Formula:

C12H11BN2O4

Molecular Weight:

258.04

CAS Number:

1257738-14-9

Catalog Number:

1257738-14-9

Product Information

Molecular Formula:

C12H11BN2O4

Molecular Weight:

258.04

Description

Suzuki Cross-Coupling with MIDA Boronates

Synonyms

3-(6-Methyl-4,8-dioxo-1,3,6,2-dioxazaborocan-2-yl)benzonitrile

IUPAC Name

3-(6-methyl-4,8-dioxo-1,3,6,2-dioxazaborocan-2-yl)benzonitrile

Canonical SMILES

B1(OC(=O)CN(CC(=O)O1)C)C2=CC(=CC=C2)C#N

InChI

InChI=1S/C12H11BN2O4/c1-15-7-11(16)18-13(19-12(17)8-15)10-4-2-3-9(5-10)6-14/h2-5H,7-8H2,1H3

InChI Key

RMNLMKOJDVKOHO-UHFFFAOYSA-N

Melting Point

256-260 °C

Flash Point

Not applicable

Purity

97%

Safety Information

Hazards

H302

Computed Properties

Hydrogen Bond Donor Count

Hydrogen Bond Acceptor Count

Rotatable Bond Count

Exact Mass

258.0811870 g/mol

Monoisotopic Mass

258.0811870 g/mol

Topological Polar Surface Area

79.6Å²

Heavy Atom Count

Formal Charge

Complexity

399

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-113025155-A	Preparation method of bio-based coating with high anti-corrosion property	2021-02-07
JP-2020503348-A	Pyridin-3-ylacetic acid derivatives as inhibitors of human immunodeficiency virus replication	2017-01-03
US-2020055839-A1	Pyridin-3-yl acetic acid derivatives as inhibitors of human immunodeficiency virus replication	2017-01-03

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

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The dilution calculator equation

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

This equation is commonly abbreviated as: C₁V₁ = C₂V₂

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