3-Cyanobenzeneboronic acid

Product Information

Molecular Formula:
C7H6BNO2
Molecular Weight:
146.94
Description
3-Cyanophenylboronic acid is a novel fatty acid amide hydrolase inhibitor.
Synonyms
B-(3-Cyanophenyl)boronic Acid; (m-Cyanophenyl)boronic Acid; 3-Cyanobenzeneboronic Acid; 3-Cyanophenylboronic Acid; 3-Boronobenzonitrile; Boronic acid, B-(3-cyanophenyl)-; 3-(dihydroxyboranyl)benzonitrile; ACMC-1C8U1; 3-Cyano Phenyl Boronic Acid
IUPAC Name
(3-cyanophenyl)boronic acid
Canonical SMILES
B(C1=CC(=CC=C1)C#N)(O)O
InChI
InChI=1S/C7H6BNO2/c9-5-6-2-1-3-7(4-6)8(10)11/h1-4,10-11H
InChI Key
XDBHWPLGGBLUHH-UHFFFAOYSA-N
Boiling Point
347.4±44.0 °C (Predicted)
Melting Point
298 °C
Flash Point
Not applicable
Purity
> 98 % (HPLC)
Density
1.250±0.10 g/cm3 (Predicted)
Appearance
Pale orange powder
Storage
2-8 °C
LogP
-0.76192

Safety Information

Hazards
H315 - H319 - H335
Precautionary Statement
P261, P264, P270, P271, P280, P301+P312, P302+P352, P304+P340, P305+P351+P338, P312, P321, P330, P332+P313, P337+P313, P362, P403+P233, P405, and P501
Signal Word
Warning

Computed Properties

Hydrogen Bond Donor Count
2
Hydrogen Bond Acceptor Count
3
Rotatable Bond Count
1
Exact Mass
147.0491586 g/mol
Monoisotopic Mass
147.0491586 g/mol
Topological Polar Surface Area
64.2Ų
Heavy Atom Count
11
Formal Charge
0
Complexity
175
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-114016060-A Synthetic method of phenolic compound 2021-11-23
CN-114042069-A 5-substituted pyridazine-4-amine derivative, preparation method and application 2021-10-22
CN-113831292-A Organic electron transport material containing benzimidazole and anthracene and application thereof 2021-10-13
CN-113694968-A Palladium-loaded magnetic UiO-66 ternary composite catalytic material and preparation method and application thereof 2021-09-27
CN-113444081-A Thiadiazole amide compound and application thereof 2021-07-30
CN-113307764-A Compound, electron transport material, organic electroluminescent device and display device 2021-05-08
CN-113234010-A Compound, electron transport material, organic electroluminescent device and display device 2021-05-07
CN-113045553-A Aza-aromatic compound used as electron transport material and application thereof 2021-03-30
CN-112687878-A Electrochemical device and electronic device 2020-12-25
CN-112661709-A Nitrogen-containing organic compound, and electronic element and electronic device using same 2020-12-18

Literatures

PMID Publication Date Title Journal
22111927 2011-12-22 Structure-guided evolution of potent and selective CHK1 inhibitors through scaffold morphing Journal of medicinal chemistry
18983140 2008-11-27 Discovery of boronic acids as novel and potent inhibitors of fatty acid amide hydrolase Journal of medicinal 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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