3-Fluoro-5-isobutoxyphenylboronic Acid - CAS 850589-57-0

Catalog:	BB037442
Product Name:	3-Fluoro-5-isobutoxyphenylboronic Acid
CAS:	850589-57-0
Synonyms:	[3-fluoro-5-(2-methylpropoxy)phenyl]boronic acid; [3-fluoro-5-(2-methylpropoxy)phenyl]boronic acid

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Computed Properties

IUPAC Name:	[3-fluoro-5-(2-methylpropoxy)phenyl]boronic acid
Description:	3-Fluoro-5-isobutoxyphenylboronic Acid (CAS# 850589-57-0) is a useful research chemical.
Molecular Weight:	212.03
Molecular Formula:	C10H14FO3B
Canonical SMILES:	B(C1=CC(=CC(=C1)F)OCC(C)C)(O)O
InChI:	InChI=1S/C10H14BFO3/c1-7(2)6-15-10-4-8(11(13)14)3-9(12)5-10/h3-5,7,13-14H,6H2,1-2H3
InChI Key:	KLKWZMKGTIQLOG-UHFFFAOYSA-N
Boiling Point:	334.9 °C at 760 mmHg
Density:	1.15 g/cm³
MDL:	MFCD07363783
LogP:	0.54030

Publication Number	Title	Priority Date
WO-2021030556-A1	Modulators of cystic fibrosis transmembrane conductance regulator	20190814
CN-113226464-A	N- (pyridin-2-ylsulfonyl) cyclopropanecarboxamide derivatives and their use in the treatment of CFTR mediated diseases	20181218
WO-2019191620-A1	Crystalline forms of modulators of cftr	20180330
US-2021009560-A1	Crystalline forms of modulators of cftr	20180330
TW-201938566-A	Modulator of cystic fibrosis transmembrane conductance regulator, pharmaceutical composition, therapeutic method and method of manufacturing the same	20180215

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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:	190
Compound Is Canonicalized:	Yes
Covalently-Bonded Unit Count:	1
Defined Atom Stereocenter Count:	0
Defined Bond Stereocenter Count:	0
Exact Mass:	212.1020026
Formal Charge:	0
Heavy Atom Count:	15
Hydrogen Bond Acceptor Count:	4
Hydrogen Bond Donor Count:	2
Isotope Atom Count:	0
Monoisotopic Mass:	212.1020026
Rotatable Bond Count:	4
Topological Polar Surface Area:	49.7 Å²
Undefined Atom Stereocenter Count:	0
Undefined Bond Stereocenter Count:	0