4-Nitrophenoxyacetic Acid - CAS 1798-11-4

Catalog:	BB013602
Product Name:	4-Nitrophenoxyacetic Acid
CAS:	1798-11-4
Synonyms:	2-(4-nitrophenoxy)acetic acid; 2-(4-nitrophenoxy)acetic acid

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Computed Properties

IUPAC Name:	2-(4-nitrophenoxy)acetic acid
Description:	4-Nitrophenoxyacetic Acid (CAS# 1798-11-4) is a butyl p-nitrophenyl ether metabolite. Plant growth regulatory activity.
Molecular Weight:	197.14
Molecular Formula:	C8H7NO5
Canonical SMILES:	C1=CC(=CC=C1[N+](=O)[O-])OCC(=O)O
InChI:	InChI=1S/C8H7NO5/c10-8(11)5-14-7-3-1-6(2-4-7)9(12)13/h1-4H,5H2,(H,10,11)
InChI Key:	AVDLFIONKHGQAP-UHFFFAOYSA-N
Boiling Point:	399.9 °C at 760 mmHg
Density:	1.445 g/cm³
Appearance:	Yellow-beige crystalline powder
MDL:	MFCD00017030
LogP:	1.58140

Publication Number	Title	Priority Date
US-2021177867-A1	Compositions of bile acids and phenylbutyrate compounds	20191216
US-2021186990-A1	Methods and compositions for treating various disorders	20191216
WO-2021126320-A1	Treatment of amyotrophic lateral sclerosis	20191216
WO-2021126870-A1	Compositions of bile acids and phenylbutyrate compounds	20191216
CN-112759564-A	Diaryl urea compound and its preparation method and medicinal use	20191105

PMID	Publication Date	Title	Journal
22590398	20120501	Ethyl 2-(4-nitro-phen-oxy)acetate	Acta crystallographica. Section E, Structure reports online

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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:	216
Compound Is Canonicalized:	Yes
Covalently-Bonded Unit Count:	1
Defined Atom Stereocenter Count:	0
Defined Bond Stereocenter Count:	0
Exact Mass:	197.03242232
Formal Charge:	0
Heavy Atom Count:	14
Hydrogen Bond Acceptor Count:	5
Hydrogen Bond Donor Count:	1
Isotope Atom Count:	0
Monoisotopic Mass:	197.03242232
Rotatable Bond Count:	3
Topological Polar Surface Area:	92.4 Å²
Undefined Atom Stereocenter Count:	0
Undefined Bond Stereocenter Count:	0
XLogP3:	1.5