Ethyl 3-Fluoro-4-nitrobenzoate - CAS 914347-91-4

Catalog:	BB040185
Product Name:	Ethyl 3-Fluoro-4-nitrobenzoate
CAS:	914347-91-4
Synonyms:	3-fluoro-4-nitrobenzoic acid ethyl ester; ethyl 3-fluoro-4-nitrobenzoate

Technical Data

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Computed Properties

IUPAC Name:	ethyl 3-fluoro-4-nitrobenzoate
Description:	Ethyl 3-Fluoro-4-nitrobenzoate (CAS# 914347-91-4) is a useful research chemical.
Molecular Weight:	213.16
Molecular Formula:	C9H8FNO4
Canonical SMILES:	CCOC(=O)C1=CC(=C(C=C1)[N+](=O)[O-])F
InChI:	InChI=1S/C9H8FNO4/c1-2-15-9(12)6-3-4-8(11(13)14)7(10)5-6/h3-5H,2H2,1H3
InChI Key:	BFEJCZKSFRXXDG-UHFFFAOYSA-N
Boiling Point:	326.2 °C at 760 mmHg
Density:	1.333 g/cm³
MDL:	MFCD07782042
LogP:	2.43380

Publication Number	Title	Priority Date
EP-3808741-A1	Compounds for targeted degradation of carrier proteins and uses thereof	20191016
WO-2021074429-A1	Compounds for targeted degradation of carrier proteins and uses thereof	20191016
WO-2021074429-A9	Compounds for targeted degradation of carrier proteins and uses thereof	20191016
AU-2017217238-A1	Haloallylamine indole and azaindole derivative inhibitors of lysyl oxidases and uses thereof	20160212
AU-2017217239-A1	Indole and azaindole haloallylamine derivative inhibitors of lysyl oxidases and uses thereof	20160212

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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:	213.0437359
Formal Charge:	0
Heavy Atom Count:	15
Hydrogen Bond Acceptor Count:	5
Hydrogen Bond Donor Count:	0
Isotope Atom Count:	0
Monoisotopic Mass:	213.0437359
Rotatable Bond Count:	3
Topological Polar Surface Area:	72.1
Undefined Atom Stereocenter Count:	0
Undefined Bond Stereocenter Count:	0
XLogP3:	2.6