3-Chloro-4-methylphenylboronic Acid

Product Information

Molecular Formula:
C7H8ClO2B
Molecular Weight:
170.40
Description
Reactant involved in: Intromolecular aromatic carbenoid insertion for the synthesis of fluorenes; Synthesis of biaryl amides with muscarinic acetylcholine receptor subtype M1 agonistic activity; Preparation of borinic acid picolinate esters for use against cutaneous diseases; Synthesis of TRPV1 antagonists as treatment for chronic pain.
Synonyms
(3-chloro-4-methylphenyl)boronic acid; (3-chloro-4-methylphenyl)boronic acid
IUPAC Name
(3-chloro-4-methylphenyl)boronic acid
Canonical SMILES
B(C1=CC(=C(C=C1)C)Cl)(O)O
InChI
InChI=1S/C7H8BClO2/c1-5-2-3-6(8(10)11)4-7(5)9/h2-4,10-11H,1H3
InChI Key
YTJUYWRCAZWVSX-UHFFFAOYSA-N
Boiling Point
317.3 °C at 760 mmHg
Melting Point
228-232 °C
Density
1.26 g/cm3
LogP
0.32820

Safety Information

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
2
Rotatable Bond Count
1
Exact Mass
170.0305874 g/mol
Monoisotopic Mass
170.0305874 g/mol
Topological Polar Surface Area
40.5Ų
Heavy Atom Count
11
Formal Charge
0
Complexity
132
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
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
CN-111171721-B Ceramizable ablation-resistant coating and preparation method thereof 2020-01-22
WO-2021094208-A1 Substituted imidazo pyrimidine ep3 antagonists 2019-11-12
WO-2021074281-A1 Substituted azacyles as trmp8 modulators 2019-10-17
WO-2020077174-A1 Phosphodiesterase inhibitors 2018-10-12
CN-113164487-A Phosphodiesterase inhibitors 2018-10-12
EP-3863638-A1 Phosphodiesterase inhibitors 2018-10-12
US-2021230160-A1 Phosphodiesterase inhibitors 2018-10-12
JP-2022504693-A Phosphodiesterase inhibitor 2018-10-12
US-11180499-B2 Phosphodiesterase inhibitors 2018-10-12
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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