Ethyl 4-Chloro-3-nitrobenzoate - CAS 16588-16-2

Catalog:	BB012226
Product Name:	Ethyl 4-Chloro-3-nitrobenzoate
CAS:	16588-16-2
Synonyms:	4-chloro-3-nitrobenzoic acid ethyl ester; ethyl 4-chloro-3-nitrobenzoate

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Computed Properties

IUPAC Name:	ethyl 4-chloro-3-nitrobenzoate
Description:	Ethyl 4-Chloro-3-nitrobenzoate (CAS# 16588-16-2) is a useful research chemical.
Molecular Weight:	229.62
Molecular Formula:	C9H8ClNO4
Canonical SMILES:	CCOC(=O)C1=CC(=C(C=C1)Cl)[N+](=O)[O-]
InChI:	InChI=1S/C9H8ClNO4/c1-2-15-9(12)6-3-4-7(10)8(5-6)11(13)14/h3-5H,2H2,1H3
InChI Key:	BLNLZRQIUGDTAO-UHFFFAOYSA-N
Boiling Point:	326.2 °C at 760 mmHg
Density:	1.369 g/cm³
MDL:	MFCD00219621
LogP:	2.94810

Publication Number	Title	Priority Date
US-10766888-B1	HMOX1 inducers	20190412
WO-2020210339-A1	Hmox1 inducers	20190412
TW-202104211-A	Hmox1 inducers	20190412
WO-2020113028-A1	Compounds, compositions, and methods for modulating ferroptosis and treating excitotoxic disorders	20181127
EP-3887351-A1	Compounds, compositions, and methods for modulating ferroptosis and treating excitotoxic disorders	20181127

PMID	Publication Date	Title	Journal
21583228	20090523	Ethyl 3-nitro-4-(n-propyl-amino)benzoate	Acta crystallographica. Section E, Structure reports online
21581844	20090108	Ethyl 4-ethyl-amino-3-nitro-benzoate	Acta crystallographica. Section E, Structure reports online
21581729	20081210	Ethyl 4-anilino-3-nitrobenzoate	Acta crystallographica. Section E, Structure reports online
21201542	20080125	Ethyl 4-chloro-3-nitro-benzoate	Acta crystallographica. Section E, Structure reports online

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Complexity:	253
Compound Is Canonicalized:	Yes
Covalently-Bonded Unit Count:	1
Defined Atom Stereocenter Count:	0
Defined Bond Stereocenter Count:	0
Exact Mass:	229.0141854
Formal Charge:	0
Heavy Atom Count:	15
Hydrogen Bond Acceptor Count:	4
Hydrogen Bond Donor Count:	0
Isotope Atom Count:	0
Monoisotopic Mass:	229.0141854
Rotatable Bond Count:	3
Topological Polar Surface Area:	72.1
Undefined Atom Stereocenter Count:	0
Undefined Bond Stereocenter Count:	0
XLogP3:	2.5