Ethyl 2-Chloro-2-nitroacetate - CAS 14011-27-9

Catalog:	BB063290
Product Name:	Ethyl 2-Chloro-2-nitroacetate
CAS:	14011-27-9
Synonyms:	Ethyl chloronitroacetate; Acetic acid, chloronitro-, ethyl ester; Ethyl chloro(nitro)acetate; 2-Nitro-2-chloroacetic acid ethyl ester

Technical Data

IUPAC Name:	ethyl 2-chloro-2-nitroacetate
Description:	Ethyl 2-Chloro-2-nitroacetate is an intermediate in the synthesis of Chloronitromethane (C373930), a nitrogenous disinfection byproducts (N-DBPs) found in drinking water. Mutagenic in Salmonella and potent inducers of DNA strand breaks in mammalian cells.
Molecular Weight:	167.55
Molecular Formula:	C4H6ClNO4
Canonical SMILES:	CCOC(=O)C([N+](=O)[O-])Cl
InChI:	InChI=1S/C4H6ClNO4/c1-2-10-4(7)3(5)6(8)9/h3H,2H2,1H3
InChI Key:	FITIJMZLRSVIRB-UHFFFAOYSA-N
Solubility:	Ethanol
Appearance:	Light yellow liquid
References:	Plewa, M.J. et al. Environ. Sci. Tech., 38, 62 (2004); Chu, W. et al. Xiandai Huagong, 29, 86 (2009); Kundu, B. et al. Mut. Res. Gen. Toxic. Environ. Mutag., 562, 39 (2004).

Complexity:	143
Compound Is Canonicalized:	Yes
Covalently-Bonded Unit Count:	1
Defined Atom Stereocenter Count:	0
Defined Bond Stereocenter Count:	0
Exact Mass:	166.9985354
Formal Charge:	0
Heavy Atom Count:	10
Hydrogen Bond Acceptor Count:	4
Hydrogen Bond Donor Count:	0
Isotope Atom Count:	0
Monoisotopic Mass:	166.9985354
Rotatable Bond Count:	3
Topological Polar Surface Area:	72.1Å²
Undefined Atom Stereocenter Count:	1
Undefined Bond Stereocenter Count:	0
XLogP3:	1.2