3-(Methoxycarbonyl)phenylboronic acid

Product Information

Molecular Formula:
C8H9BO4
Molecular Weight:
179.97
Description
Reactant involved in: Suzuki-Miyaura cross-coupling; Iterative cross-coupling of boronate building blocks; Cross-coupling with aryl / alkenyl sulfonates; Synthesis of symmetrical biaryls via CuCl catalyzed homocoupling; Trifluoromethylation; Cyanation.
Synonyms
3-Methoxycarbonylphenylboronic acid; 3-Boronobenzoic Acid 1-Methyl Ester; m-Boronobenzoic Acid Methyl Ester; 3-(Carbomethoxy)phenylboronic Acid; 3-Methoxycarbonylbenzeneboronic Acid; m-(Methoxycarbonyl)boronic Acid
IUPAC Name
(3-methoxycarbonylphenyl)boronic acid
Canonical SMILES
B(C1=CC(=CC=C1)C(=O)OC)(O)O
InChI
InChI=1S/C8H9BO4/c1-13-8(10)6-3-2-4-7(5-6)9(11)12/h2-5,11-12H,1H3
InChI Key
ALTLCJHSJMGSLT-UHFFFAOYSA-N
Boiling Point
359.9±44.0°C (Predicted)
Melting Point
205-208°C
Flash Point
Not applicable
Purity
≥95%
Density
1.25±0.1 g/cm3 (Predicted)
Appearance
White to Off-white Powder
Storage
Store at RT
LogP
-0.84700

Safety Information

Precautionary Statement
P261, P264, P271, P280, P302+P352, P304+P340, P305+P351+P338, P312, P321, P332+P313, P337+P313, P362, P403+P233, P405, and P501
Signal Word
Warning

Computed Properties

Hydrogen Bond Donor Count
2
Hydrogen Bond Acceptor Count
4
Rotatable Bond Count
3
Exact Mass
180.0593889 g/mol
Monoisotopic Mass
180.0593889 g/mol
Topological Polar Surface Area
66.8Ų
Heavy Atom Count
13
Formal Charge
0
Complexity
183
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

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CN-112687878-A Electrochemical device and electronic device 2020-12-25
WO-2022051634-A1 Quinoline cgas antagonist compounds 2020-09-03
WO-2022026892-A1 Piperidin-1- yl-n-pyrydi ne-3-yl-2-oxoacet am ide derivatives useful for the treatment of mtap-deficient and/or mt a-accumulating cancers 2020-07-31
WO-2021262684-A1 METHODS AND COMPOUNDS FOR RESTORING MUTANT p53 FUNCTION 2020-06-22
WO-2021254464-A1 Substituted quinazoline compound, and preparation method therefor, pharmaceutical composition thereof, and use thereof 2020-06-19
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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