3-Nitro-4-(trifluoromethoxy)benzoic Acid - CAS 784-77-0

Catalog:	BB036176
Product Name:	3-Nitro-4-(trifluoromethoxy)benzoic Acid
CAS:	784-77-0
Synonyms:	3-nitro-4-(trifluoromethoxy)benzoic acid; 3-nitro-4-(trifluoromethoxy)benzoic acid

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Computed Properties

IUPAC Name:	3-nitro-4-(trifluoromethoxy)benzoic acid
Description:	3-Nitro-4-(trifluoromethoxy)benzoic Acid (CAS# 784-77-0) is a useful research chemical.
Molecular Weight:	251.12
Molecular Formula:	C8H4F3NO5
Canonical SMILES:	C1=CC(=C(C=C1C(=O)O)[N+](=O)[O-])OC(F)(F)F
InChI:	InChI=1S/C8H4F3NO5/c9-8(10,11)17-6-2-1-4(7(13)14)3-5(6)12(15)16/h1-3H,(H,13,14)
InChI Key:	GDBCQTKUSLDFRP-UHFFFAOYSA-N
MDL:	MFCD13185757
LogP:	2.71480

Publication Number	Title	Priority Date
WO-2019170543-A1	Identification and use of erk5 inhibitors	20180307
AU-2019232437-A1	Identification and use of ERK5 inhibitors	20180307
EP-3762379-A1	Identification and use of erk5 inhibitors	20180307
US-2021017174-A1	Identification and use of erk5 inhibitor	20180307
JP-2021515767-A	Identification and use of ERK5 inhibitors	20180307

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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:	313
Compound Is Canonicalized:	Yes
Covalently-Bonded Unit Count:	1
Defined Atom Stereocenter Count:	0
Defined Bond Stereocenter Count:	0
Exact Mass:	251.00415671
Formal Charge:	0
Heavy Atom Count:	17
Hydrogen Bond Acceptor Count:	8
Hydrogen Bond Donor Count:	1
Isotope Atom Count:	0
Monoisotopic Mass:	251.00415671
Rotatable Bond Count:	2
Topological Polar Surface Area:	92.4 Å²
Undefined Atom Stereocenter Count:	0
Undefined Bond Stereocenter Count:	0
XLogP3:	3