3-Tolylboronic Acid - CAS 17933-03-8

Catalog:	BB013566
Product Name:	3-Tolylboronic Acid
CAS:	17933-03-8
Synonyms:	(3-methylphenyl)boronic acid; (3-methylphenyl)boronic acid

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Computed Properties

IUPAC Name:	(3-methylphenyl)boronic acid
Description:	3-Tolylboronic Acid (CAS# 17933-03-8) is a useful research chemical, a reagent for suzuki coupling reactions.
Molecular Weight:	135.96
Molecular Formula:	C7H9O2B
Canonical SMILES:	B(C1=CC(=CC=C1)C)(O)O
InChI:	InChI=1S/C7H9BO2/c1-6-3-2-4-7(5-6)8(9)10/h2-5,9-10H,1H3
InChI Key:	BJQCPCFFYBKRLM-UHFFFAOYSA-N
Boiling Point:	290.4 °C at 760 mmHg
Melting Point:	160-162 °C (lit.)
Flash Point:	Not applicable
Purity:	97 %
Density:	1.1 g/cm³
MDL:	MFCD00040198
LogP:	-0.32520

Publication Number	Title	Priority Date
CN-113511970-A	Synthetic method of aryl-substituted alkyne	20210610
CN-112877372-A	Process for preparing tertiary alpha-aryl cyclic ketones	20210218
CN-112980827-A	Metal organic framework material immobilized glucose oxidase and preparation method and application thereof	20210204
CN-112679470-A	(E) -1-phenyl-4-alkenyl-1H-pyrazole compound and medical application thereof	20210106
CN-112687878-A	Electrochemical device and electronic device	20201225

PMID	Publication Date	Title	Journal
21319772	20110307	Synthesis of boroxine-linked aluminum complexes	Inorganic chemistry
21588247	20100703	1-Methyl-3,5-bis-(3-methyl-phen-yl)benzene	Acta crystallographica. Section E, Structure reports online

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GHS Hazard Statement:	H315 (95.83%): Causes skin irritation [Warning Skin corrosion/irritation]
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

Complexity:	106
Compound Is Canonicalized:	Yes
Covalently-Bonded Unit Count:	1
Defined Atom Stereocenter Count:	0
Defined Bond Stereocenter Count:	0
Exact Mass:	136.0695597
Formal Charge:	0
Heavy Atom Count:	10
Hydrogen Bond Acceptor Count:	2
Hydrogen Bond Donor Count:	2
Isotope Atom Count:	0
Monoisotopic Mass:	136.0695597
Rotatable Bond Count:	1
Topological Polar Surface Area:	40.5 Å²
Undefined Atom Stereocenter Count:	0
Undefined Bond Stereocenter Count:	0