Methyl 5-Fluoro-2-methyl-3-nitrobenzoate - CAS 697739-03-0

Catalog:	BB033966
Product Name:	Methyl 5-Fluoro-2-methyl-3-nitrobenzoate
CAS:	697739-03-0
Synonyms:	5-fluoro-2-methyl-3-nitrobenzoic acid methyl ester; methyl 5-fluoro-2-methyl-3-nitrobenzoate

Technical Data

Patents

Computed Properties

IUPAC Name:	methyl 5-fluoro-2-methyl-3-nitrobenzoate
Description:	Methyl 5-Fluoro-2-methyl-3-nitrobenzoate (CAS# 697739-03-0) is a useful research chemical.
Molecular Weight:	213.16
Molecular Formula:	C9H8FNO4
Canonical SMILES:	CC1=C(C=C(C=C1C(=O)OC)F)[N+](=O)[O-]
InChI:	InChI=1S/C9H8FNO4/c1-5-7(9(12)15-2)3-6(10)4-8(5)11(13)14/h3-4H,1-2H3
InChI Key:	QOEAMLSLLJPIRF-UHFFFAOYSA-N
Appearance:	Powder
LogP:	2.35210

Publication Number	Title	Priority Date
WO-2020234479-A1	1-((s)-1-(3-chloro-5-fluoro-2-((4-(1h-pyrazol-1-yl)-2-methylquinolin-8-yloxy)methyl)phenyl)ethyl)-imidazolidine-2,4-dione derivatives and related compounds as bradykinin (bk) b2 receptor antagonist for treating skin diseases	20190523
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Complexity:	265
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:	2
Topological Polar Surface Area:	72.1
Undefined Atom Stereocenter Count:	0
Undefined Bond Stereocenter Count:	0
XLogP3:	2.1