2-Nitroethyl Benzoate - CAS 40789-79-5

Catalog:	BB024667
Product Name:	2-Nitroethyl Benzoate
CAS:	40789-79-5
Synonyms:	benzoic acid 2-nitroethyl ester; 2-nitroethyl benzoate

Technical Data

Patents

Computed Properties

IUPAC Name:	2-nitroethyl benzoate
Description:	2-Nitroethyl Benzoate (CAS# 40789-79-5 ) is a useful research chemical.
Molecular Weight:	195.17
Molecular Formula:	C9H9NO4
Canonical SMILES:	C1=CC=C(C=C1)C(=O)OCC[N+](=O)[O-]
InChI:	InChI=1S/C9H9NO4/c11-9(14-7-6-10(12)13)8-4-2-1-3-5-8/h1-5H,6-7H2
InChI Key:	LGUHWEZQUSOAKW-UHFFFAOYSA-N
LogP:	1.64330

Publication Number	Title	Priority Date
JP-2013032328-A	Method for producing carboxylic acid ester	20100826
AU-2010288534-A1	Tetra-substituted heteroaryl compounds and their use as MDM2 and/or MDM4 modulators	20090826
CA-2771936-A1	Tetra-substituted heteroaryl compounds and their use as mdm2 and/or mdm4 modulators	20090826
EP-2470502-A1	Tetra-substituted heteroaryl compounds and their use as mdm2 and/or mdm4 modulators	20090826
JP-2013503129-A	Tetra-substituted heteroaryl compounds and their use as MDM2 and / or MDM4 modulators	20090826

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Complexity:	205
Compound Is Canonicalized:	Yes
Covalently-Bonded Unit Count:	1
Defined Atom Stereocenter Count:	0
Defined Bond Stereocenter Count:	0
Exact Mass:	195.05315777
Formal Charge:	0
Heavy Atom Count:	14
Hydrogen Bond Acceptor Count:	4
Hydrogen Bond Donor Count:	0
Isotope Atom Count:	0
Monoisotopic Mass:	195.05315777
Rotatable Bond Count:	4
Topological Polar Surface Area:	72.1
Undefined Atom Stereocenter Count:	0
Undefined Bond Stereocenter Count:	0
XLogP3:	2.1