3-Chloro-2-methoxyphenylboronic Acid - CAS 179898-50-1

Catalog:	BB013615
Product Name:	3-Chloro-2-methoxyphenylboronic Acid
CAS:	179898-50-1
Synonyms:	(3-chloro-2-methoxyphenyl)boronic acid; (3-chloro-2-methoxyphenyl)boronic acid

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Computed Properties

IUPAC Name:	(3-chloro-2-methoxyphenyl)boronic acid
Description:	3-Chloro-2-methoxyphenylboronic Acid (CAS# 179898-50-1) is a reagent used in the synthesis of a selective 17β-HSD1 inhibitor in the therapeutic treatment of endometriosis.
Molecular Weight:	186.40
Molecular Formula:	C7H8ClO3B
Canonical SMILES:	B(C1=C(C(=CC=C1)Cl)OC)(O)O
InChI:	InChI=1S/C7H8BClO3/c1-12-7-5(8(10)11)3-2-4-6(7)9/h2-4,10-11H,1H3
InChI Key:	VHQABGUEHFRBRI-UHFFFAOYSA-N
LogP:	0.02840

Publication Number	Title	Priority Date
US-2021269434-A1	Tricyclic compounds as inhibitors of kras	20200110
WO-2021041671-A1	Kras g12d inhibitors	20190829
CN-110240558-A	A kind of novel synthesis of Flindokalner raceme	20190710
WO-2020251974-A1	Smarca inhibitors and uses thereof	20190610
CN-111518139-A	Organic luminescent material containing cyano-substituted ligand	20190201

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GHS Hazard Statement:	H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral]
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

Complexity:	145
Compound Is Canonicalized:	Yes
Covalently-Bonded Unit Count:	1
Defined Atom Stereocenter Count:	0
Defined Bond Stereocenter Count:	0
Exact Mass:	186.0255020
Formal Charge:	0
Heavy Atom Count:	12
Hydrogen Bond Acceptor Count:	3
Hydrogen Bond Donor Count:	2
Isotope Atom Count:	0
Monoisotopic Mass:	186.0255020
Rotatable Bond Count:	2
Topological Polar Surface Area:	49.7 Å²
Undefined Atom Stereocenter Count:	0
Undefined Bond Stereocenter Count:	0