2-Cyanophenylboronic Acid Pinacol Ester

Product Information

Molecular Formula:
C13H16NO2B
Molecular Weight:
229.08
Description
2-Cyanophenylboronic Acid Pinacol Ester (CAS# 214360-48-2) is a useful research chemical.
Synonyms
2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzonitrile; 2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzonitrile
IUPAC Name
2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzonitrile
Canonical SMILES
B1(OC(C(O1)(C)C)(C)C)C2=CC=CC=C2C#N
InChI
InChI=1S/C13H16BNO2/c1-12(2)13(3,4)17-14(16-12)11-8-6-5-7-10(11)9-15/h5-8H,1-4H3
InChI Key
SKQNWSBNAIOCOC-UHFFFAOYSA-N
Boiling Point
357.1 °C at 760 mmHg
Melting Point
85-90 °C
Flash Point
Not applicable
Purity
97 %
Density
1.06 g/cm3
LogP
1.85748

Safety Information

Precautionary Statement
P261, P264, P270, P271, P280, P301+P310, P301+P312, P302+P352, P304+P312, P304+P340, P305+P351+P338, P311, P312, P321, P322, P330, P332+P313, P337+P313, P361, P362, P363, P403+P233, P405, and P501
Signal Word
Danger

Computed Properties

Hydrogen Bond Donor Count
0
Hydrogen Bond Acceptor Count
3
Rotatable Bond Count
1
Exact Mass
229.1274089 g/mol
Monoisotopic Mass
229.1274089 g/mol
Topological Polar Surface Area
42.2Ų
Heavy Atom Count
17
Formal Charge
0
Complexity
329
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
KR-20210061202-A Benzonitrile-substituted Fused pyrimidine derivatives and their pharmaceutical use 2019-11-19
WO-2020223255-A1 3-amino-4h-benzo[e][1,2,4]thiadiazine 1,1-dioxide derivatives as inhibitors of mrgx2 2019-04-29
TW-202106669-A 3-amino-4h-benzo[e][1,2,4]thiadiazine 1,1-dioxide derivatives as inhibitors of mrgx2 2019-04-29
AU-2020266529-A1 3-amino-4H-benzo[E][1,2,4]thiadiazine 1,1-dioxide derivatives as inhibitors of MRGX2 2019-04-29
CN-114072393-A 3-amino-4H-benzo [ E ] [1,2,4] thiadiazine 1, 1-dioxide derivatives as MRGX2 inhibitors 2019-04-29
EP-3962901-A1 3-amino-4h-benzo[e][1,2,4]thiadiazine 1,1-dioxide derivatives as inhibitors of mrgx2 2019-04-29
KR-20220012244-A 3-Amino-4H-benzo[E][1,2,4]thiadiazine 1,1-dioxide derivatives as inhibitors of MRGX2 2019-04-29
US-2020197391-A1 Compounds that participate in cooperative binding and uses thereof 2018-12-21
WO-2020132597-A1 Compounds that participate in cooperative binding and uses thereof 2018-12-21
AU-2019401466-A1 Compounds that participate in cooperative binding and uses thereof 2018-12-21
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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