4-BENZOYLBENZENEBORONIC ACID

Product Information

Molecular Formula:
C13H11BO3
Molecular Weight:
226.04
Description
Reactant for:• Pd-catalyzed regioselective cross-coupling reactions• Synthesis of 9-arylpurines as a novel class of Enterovirus inhibitors• Suzuki cross-coupling
Synonyms
(P-BENZOYLPHENYL)BORONIC ACID; 4-BENZOYLPHENYLBORONIC ACID; 4-BENZOYLBENZENEBORONIC ACID; AKOS BRN-0029
IUPAC Name
(4-benzoylphenyl)boronic acid
Canonical SMILES
B(C1=CC=C(C=C1)C(=O)C2=CC=CC=C2)(O)O
InChI
InChI=1S/C13H11BO3/c15-13(10-4-2-1-3-5-10)11-6-8-12(9-7-11)14(16)17/h1-9,16-17H
InChI Key
CWMIVCCXDVRXST-UHFFFAOYSA-N
Boiling Point
427.9°C at 760mmHg
Melting Point
204-212°C(lit.)
Flash Point
Not applicable
Purity
96%
Density
1.25g/cm3
Appearance
White powder

Computed Properties

Hydrogen Bond Donor Count
2
Hydrogen Bond Acceptor Count
3
Rotatable Bond Count
3
Exact Mass
226.0801244 g/mol
Monoisotopic Mass
226.0801244 g/mol
Topological Polar Surface Area
57.5Ų
Heavy Atom Count
17
Formal Charge
0
Complexity
253
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
CN-113896736-A Aryl-substituted spirooxazine photochromic compound and preparation method and application thereof 2021-11-18
CN-113801037-A One-step method for preparing C-N coupling product from nitroaromatic and alkyl or phenyl boric acid 2021-08-24
CN-111793013-A Synthetic method for preparing aryl methyl selenide compound from selenium methyl bunnt salt and arylboronic acid 2020-06-17
CN-111793013-B Synthetic method for preparing aryl methyl selenide compound from selenium methyl bunnt salt and arylboronic acid 2020-06-17
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

Literatures

PMID Publication Date Title Journal
21936546 2011-11-04 Synthesis of functionalized cinnamaldehyde derivatives by an oxidative Heck reaction and their use as starting materials for preparation of Mycobacterium tuberculosis 1-deoxy-D-xylulose-5-phosphate reductoisomerase inhibitors The Journal of organic chemistry
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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