Ethyl 4-Nitrophenylacetate - CAS 5445-26-1

Catalog:	BB028669
Product Name:	Ethyl 4-Nitrophenylacetate
CAS:	5445-26-1
Synonyms:	2-(4-nitrophenyl)acetic acid ethyl ester; ethyl 2-(4-nitrophenyl)acetate

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Computed Properties

IUPAC Name:	ethyl 2-(4-nitrophenyl)acetate
Description:	Ethyl 4-Nitrophenylacetate (CAS# 5445-26-1) is a compound useful in organic synthesis.
Molecular Weight:	209.20
Molecular Formula:	C10H11NO4
Canonical SMILES:	CCOC(=O)CC1=CC=C(C=C1)[N+](=O)[O-]
InChI:	InChI=1S/C10H11NO4/c1-2-15-10(12)7-8-3-5-9(6-4-8)11(13)14/h3-6H,2,7H2,1H3
InChI Key:	DWDRNKYLWMKWTH-UHFFFAOYSA-N
Boiling Point:	322.2 °C at 760 mmHg
Density:	1.226 g/cm³
MDL:	MFCD00017046
LogP:	2.22360

Publication Number	Title	Priority Date
CN-112014338-A	Paraoxonase-1 activity detection kit and application thereof	20200828
CN-111362972-A	Benzimidazole [2,1-b ] thiazole compound and application thereof	20200428
CN-111362972-B	Benzimidazole [2,1-b ] thiazole compound and application thereof	20200428
JP-2021130079-A	Liquid fixed quantity discharge device	20200218
CN-112824398-A	Immunomodulator	20191120

PMID	Publication Date	Title	Journal
22999708	20121201	Vibrational spectral investigation and Natural Bond Orbital analysis of anti-rheumatoid drug ethyl 4-nitrophenylacetate--DFT approach	Spectrochimica acta. Part A, Molecular and biomolecular spectroscopy
21201470	20080116	Ethyl 4-nitro-phenyl-acetate	Acta crystallographica. Section E, Structure reports online

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Complexity:	228
Compound Is Canonicalized:	Yes
Covalently-Bonded Unit Count:	1
Defined Atom Stereocenter Count:	0
Defined Bond Stereocenter Count:	0
Exact Mass:	209.06880783
Formal Charge:	0
Heavy Atom Count:	15
Hydrogen Bond Acceptor Count:	4
Hydrogen Bond Donor Count:	0
Isotope Atom Count:	0
Monoisotopic Mass:	209.06880783
Rotatable Bond Count:	4
Topological Polar Surface Area:	72.1
Undefined Atom Stereocenter Count:	0
Undefined Bond Stereocenter Count:	0
XLogP3:	2.1