1-Methylethyl 5-Chloro-4-methyl-2-nitrobenzoate - CAS 1204518-43-3

Catalog:	BB060352
Product Name:	1-Methylethyl 5-Chloro-4-methyl-2-nitrobenzoate
CAS:	1204518-43-3
Synonyms:	Isopropyl 5-Chloro-4-methyl-2-nitrobenzoate

Technical Data

IUPAC Name:	propan-2-yl 5-chloro-4-methyl-2-nitrobenzoate
Description:	1-Methylethyl 5-Chloro-4-methyl-2-nitrobenzoate is an intermediate in the synthesis of Flometoquin (F118830), a pesticide. It is also used in other insecticidal compositions containing flometoquin and anabasine as active ingredients. An agrochemical compound.
Molecular Weight:	257.67
Molecular Formula:	C11H12ClNO4
Canonical SMILES:	CC1=CC(=C(C=C1Cl)C(=O)OC(C)C)[N+](=O)[O-]
InChI:	InChI=1S/C11H12ClNO4/c1-6(2)17-11(14)8-5-9(12)7(3)4-10(8)13(15)16/h4-6H,1-3H3
InChI Key:	PKLKKNXHDDASGV-UHFFFAOYSA-N
References:	Anon. Fain Kemikaru, 41, 34 (2012); Anon. IP.com J., 12, 19 (2011); Ren, T., et al. From Faming Zhuanli Shenqing (2014), CN 103814939 A 20140528; Jeanmart, S., et al. Bioorg. Med. Chem., 24, 317 (2016).

Complexity:	302
Compound Is Canonicalized:	Yes
Covalently-Bonded Unit Count:	1
Defined Atom Stereocenter Count:	0
Defined Bond Stereocenter Count:	0
Exact Mass:	257.0454856
Formal Charge:	0
Heavy Atom Count:	17
Hydrogen Bond Acceptor Count:	4
Hydrogen Bond Donor Count:	0
Isotope Atom Count:	0
Monoisotopic Mass:	257.0454856
Rotatable Bond Count:	3
Topological Polar Surface Area:	72.1Å²
Undefined Atom Stereocenter Count:	0
Undefined Bond Stereocenter Count:	0
XLogP3:	3.4