(3-chloro-2-methylphenyl)boronic acid

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Product Information

Molecular Formula:
C7H8BClO2
Molecular Weight:
170.40
Description
(3-chloro-2-methylphenyl)boronic acid is a pharmaceutical intermediate vital in the development of various drugs. It is commonly used in Suzuki coupling reactions to synthesize bioactive molecules for disease research including cancer.
Synonyms
3-CHLORO-2-METHYLPHENYLBORONIC ACID; 3-CHLORO-2-METHYLPHENYBORONIC ACID; 3-Chloro-2-methylbenzeneboronic acid; Boronic acid, (3-chloro-2-methylphenyl)-; (3-chloro-2-methyl-phenyl)boronic Acid; -Chloro-2-methyl-phenylboronic Acid; 3-Chloro-2-methyl phenyl boronic acid; (3-chloro-2-methylphenyl)boronic acid
IUPAC Name
(3-chloro-2-methylphenyl)boronic acid
Canonical SMILES
B(C1=C(C(=CC=C1)Cl)C)(O)O
InChI
InChI=1S/C7H8BClO2/c1-5-6(8(10)11)3-2-4-7(5)9/h2-4,10-11H,1H3
InChI Key
BJPNVVXTUYMJPN-UHFFFAOYSA-N
Flash Point
Not applicable

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-2022047230-A1 Compounds, compositions and methods for histone lysine demethylase inhibition 2020-08-28
US-2021269434-A1 Tricyclic compounds as inhibitors of kras 2020-01-10
WO-2021142252-A1 Tricyclic compounds as inhibitors of kras 2020-01-10
WO-2019149965-A1 Compounds and compositions for the treatment of pain 2018-02-05
AU-2019213484-A1 Compounds and compositions for the treatment of pain 2018-02-05
CA-3086668-A1 Compounds and compositions for the treatment of pain 2018-02-05
CN-111683660-A Compounds and compositions for the treatment of pain 2018-02-05
EP-3749305-A1 Compounds and compositions for the treatment of pain 2018-02-05
KR-20200118005-A Compounds and compositions for the treatment of pain 2018-02-05
BR-112020014146-A2 COMPOUNDS AND COMPOSITIONS FOR PAIN TREATMENT 2018-02-05
The molarity calculator equation

Mass (g) = Concentration (mol/L) × Volume (L) × Molecular Weight (g/mol)

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The dilution calculator equation

Concentration (start) × Volume (start) = Concentration (final) × Volume (final)

This equation is commonly abbreviated as: C1V1 = C2V2

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