2,3,6-Trimethoxyphenylboronic Acid - CAS 380430-67-1

Catalog:	BB023514
Product Name:	2,3,6-Trimethoxyphenylboronic Acid
CAS:	380430-67-1
Synonyms:	(2,3,6-trimethoxyphenyl)boronic acid; (2,3,6-trimethoxyphenyl)boronic acid

Technical Data

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Computed Properties

IUPAC Name:	(2,3,6-trimethoxyphenyl)boronic acid
Description:	2,3,6-Trimethoxyphenylboronic Acid (CAS# 380430-67-1) is a useful research chemical.
Molecular Weight:	212.01
Molecular Formula:	C9H13O5B
Canonical SMILES:	B(C1=C(C=CC(=C1OC)OC)OC)(O)O
InChI:	InChI=1S/C9H13BO5/c1-13-6-4-5-7(14-2)9(15-3)8(6)10(11)12/h4-5,11-12H,1-3H3
InChI Key:	PBJYOPCURLYSAG-UHFFFAOYSA-N
Boiling Point:	405.7 °C at 760 mmHg
Density:	1.21 g/cm³
Appearance:	Solid
MDL:	MFCD03411944
LogP:	-0.60780

Publication Number	Title	Priority Date
US-2020165249-A1	Functionalized heterocycles as antiviral agents	20181121
WO-2020106816-A1	Functionalized heterocycles as antiviral agents	20181121
TW-202033524-A	Functionalized heterocycles as antiviral agents	20181121
CN-113271946-A	Functionalized heterocyclic compounds as antiviral agents	20181121
EP-3883570-A1	Functionalized heterocycles as antiviral agents	20181121

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GHS Hazard Statement:	H315 (100%): 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:	189
Compound Is Canonicalized:	Yes
Covalently-Bonded Unit Count:	1
Defined Atom Stereocenter Count:	0
Defined Bond Stereocenter Count:	0
Exact Mass:	212.0856037
Formal Charge:	0
Heavy Atom Count:	15
Hydrogen Bond Acceptor Count:	5
Hydrogen Bond Donor Count:	2
Isotope Atom Count:	0
Monoisotopic Mass:	212.0856037
Rotatable Bond Count:	4
Topological Polar Surface Area:	68.2 Å²
Undefined Atom Stereocenter Count:	0
Undefined Bond Stereocenter Count:	0