Ethyl 4-Fluoro-3-nitrobenzoate - CAS 367-80-6

Catalog:	BB023072
Product Name:	Ethyl 4-Fluoro-3-nitrobenzoate
CAS:	367-80-6
Synonyms:	4-fluoro-3-nitrobenzoic acid ethyl ester; ethyl 4-fluoro-3-nitrobenzoate

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Computed Properties

IUPAC Name:	ethyl 4-fluoro-3-nitrobenzoate
Description:	Ethyl 4-Fluoro-3-nitrobenzoate (CAS# 367-80-6) is a useful research chemical.
Molecular Weight:	213.16
Molecular Formula:	C9H8FNO4
Canonical SMILES:	CCOC(=O)C1=CC(=C(C=C1)F)[N+](=O)[O-]
InChI:	InChI=1S/C9H8FNO4/c1-2-15-9(12)6-3-4-7(10)8(5-6)11(13)14/h3-5H,2H2,1H3
InChI Key:	YONVBKVUSUGBQR-UHFFFAOYSA-N
Boiling Point:	312.3 °C at 760 mmHg
Density:	1.333 g/cm³
MDL:	MFCD03428515
LogP:	2.43380

Publication Number	Title	Priority Date
WO-2018042342-A1	1,2,3-benzotriazole derivatives as ror gamma t modulators	20160830
AU-2017209935-A1	New substituted cyanoindoline derivatives as NIK inhibitors	20160122
CA-3011880-A1	New substituted cyanoindoline derivatives as nik inhibitors	20160122
EP-3405196-A1	New substituted cyanoindoline derivatives as nik inhibitors	20160122
EP-3405196-B1	New substituted cyanoindoline derivatives as nik inhibitors	20160122

PMID	Publication Date	Title	Journal
21580671	20100317	Ethyl 4-(2-hydroxy-ethyl-amino)-3-nitro-benzoate	Acta crystallographica. Section E, Structure reports online
21577493	20090808	Ethyl 4-butyl-amino-3-nitro-benzoate	Acta crystallographica. Section E, Structure reports online
21582214	20090221	Ethyl 4-fluoro-3-nitro-benzoate	Acta crystallographica. Section E, Structure reports online
21203212	20080716	Ethyl 3-nitro-4-(propyl-amino)benzoate	Acta crystallographica. Section E, Structure reports online

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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+P312, P304+P340, P305+P351+P338, P312, P321, P322, P330, P332+P313, P337+P313, P362, P363, P403+P233, P405, and P501
Signal Word:	Warning

Complexity:	253
Compound Is Canonicalized:	Yes
Covalently-Bonded Unit Count:	1
Defined Atom Stereocenter Count:	0
Defined Bond Stereocenter Count:	0
Exact Mass:	213.04373590
Formal Charge:	0
Heavy Atom Count:	15
Hydrogen Bond Acceptor Count:	5
Hydrogen Bond Donor Count:	0
Isotope Atom Count:	0
Monoisotopic Mass:	213.04373590
Rotatable Bond Count:	3
Topological Polar Surface Area:	72.1 Å²
Undefined Atom Stereocenter Count:	0
Undefined Bond Stereocenter Count:	0
XLogP3:	2.1