3-Methoxy-4-(trifluoromethyl)benzoic Acid - CAS 276861-63-3

Catalog:	BB019640
Product Name:	3-Methoxy-4-(trifluoromethyl)benzoic Acid
CAS:	276861-63-3
Synonyms:	3-methoxy-4-(trifluoromethyl)benzoic acid; 3-methoxy-4-(trifluoromethyl)benzoic acid

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Computed Properties

IUPAC Name:	3-methoxy-4-(trifluoromethyl)benzoic acid
Description:	3-Methoxy-4-(trifluoromethyl)benzoic Acid (CAS# 276861-63-3) is a useful research chemical.
Molecular Weight:	220.15
Molecular Formula:	C9H7F3O3
Canonical SMILES:	COC1=C(C=CC(=C1)C(=O)O)C(F)(F)F
InChI:	InChI=1S/C9H7F3O3/c1-15-7-4-5(8(13)14)2-3-6(7)9(10,11)12/h2-4H,1H3,(H,13,14)
InChI Key:	HBMINIVKUUVKEB-UHFFFAOYSA-N
LogP:	2.41220

Publication Number	Title	Priority Date
WO-2020261114-A1	2,3-dihydroquinazolin compounds as nav1.8 inhibitors	20190627
WO-2020146682-A1	Carboxamides as modulators of sodium channels	20190110
WO-2018181456-A1	Indazole derivative and pharmaceutical drug containing same	20170329
JP-2020111510-A	Indazole derivative and pharmaceutical containing the same	20170329
EP-3551633-B1	Substituted pyrazoloazepin-4-ones and their use as phosphodiesterase inhibitors	20161212

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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:	239
Compound Is Canonicalized:	Yes
Covalently-Bonded Unit Count:	1
Defined Atom Stereocenter Count:	0
Defined Bond Stereocenter Count:	0
Exact Mass:	220.03472857
Formal Charge:	0
Heavy Atom Count:	15
Hydrogen Bond Acceptor Count:	6
Hydrogen Bond Donor Count:	1
Isotope Atom Count:	0
Monoisotopic Mass:	220.03472857
Rotatable Bond Count:	2
Topological Polar Surface Area:	46.5 Å²
Undefined Atom Stereocenter Count:	0
Undefined Bond Stereocenter Count:	0
XLogP3:	2.3