4-Methoxycarbonylphenylboronic Acid Pinacol Ester

Inquiry

Molecular Formula:

C14H19O4B

Molecular Weight:

262.11

CAS Number:

171364-80-0

Catalog Number:

171364-80-0

Product Information

Molecular Formula:

C14H19O4B

Molecular Weight:

262.11

Description

4-Methoxycarbonylphenylboronic acid pinacol ester can be used as a reagent: In Suzuki-Miyaura cross-coupling reaction with aryl halides to form C-C bonds ; For the synthesis of biphenyl derivatives by selective ortho C-H arylation of ketones using Rh catalyst.

Synonyms

4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzoic acid methyl ester; methyl 4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzoate

IUPAC Name

methyl 4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzoate

Canonical SMILES

B1(OC(C(O1)(C)C)(C)C)C2=CC=C(C=C2)C(=O)OC

InChI

InChI=1S/C14H19BO4/c1-13(2)14(3,4)19-15(18-13)11-8-6-10(7-9-11)12(16)17-5/h6-9H,1-5H3

InChI Key

REIZEQZILPXYKS-UHFFFAOYSA-N

Boiling Point

397.7 °C at 760 mmHg

Melting Point

77-81 °C (lit.)

Flash Point

Not applicable

Purity

97 %

Density

1.12 g/cm³

Appearance

Off-white powder

LogP

1.77240

Safety Information

Precautionary Statement

P261, P264, P270, P271, P280, P301+P312, P302+P352, P304+P312, P304+P340, P305+P351+P338, P312, P321, P322, P330, P332+P313, P337+P313, P362, P363, P403+P233, P405, and P501

Signal Word

Warning

Computed Properties

Hydrogen Bond Donor Count

Hydrogen Bond Acceptor Count

Rotatable Bond Count

Exact Mass

262.1376392 g/mol

Monoisotopic Mass

262.1376392 g/mol

Topological Polar Surface Area

44.8Å²

Heavy Atom Count

Formal Charge

Complexity

329

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

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WO-2021120890-A1	Pyrazolyl derivatives useful as anti-cancer agents	2019-12-20
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