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Home Halogens Ethyl 2-chloro-5-nitrobenzoate

Ethyl 2-chloro-5-nitrobenzoate

CAS No.:
16588-17-3
Catalog Number:
AG001WDU
Molecular Formula:
C9H8ClNO4
Molecular Weight:
229.6171
Pack Size
Purity
Availability
Location
Price(USD)
Quantity
  
1g
98%
In Stock USA
United States
$50
- +
5g
98%
In Stock USA
United States
$144
- +
10g
98%
In Stock USA
United States
$250
- +
25g
98%
In Stock USA
United States
$500
- +
Product Description
Catalog Number:
AG001WDU
Chemical Name:
Ethyl 2-chloro-5-nitrobenzoate
CAS Number:
16588-17-3
Molecular Formula:
C9H8ClNO4
Molecular Weight:
229.6171
MDL Number:
MFCD00115803
IUPAC Name:
ethyl 2-chloro-5-nitrobenzoate
InChI:
InChI=1S/C9H8ClNO4/c1-2-15-9(12)7-5-6(11(13)14)3-4-8(7)10/h3-5H,2H2,1H3
InChI Key:
JXOMCDVAPASMML-UHFFFAOYSA-N
SMILES:
[O-][N+](=O)c1cc(C(=O)OCC)c(cc1)Cl
Properties
Complexity:
253  
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1  
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
229.014g/mol
Formal Charge:
0
Heavy Atom Count:
15  
Hydrogen Bond Acceptor Count:
4  
Hydrogen Bond Donor Count:
0
Isotope Atom Count:
0
Molecular Weight:
229.616g/mol
Monoisotopic Mass:
229.014g/mol
Rotatable Bond Count:
3  
Topological Polar Surface Area:
72.1A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
2.7  
Literature
Title Journal
A three-dimensional in silico pharmacophore model for inhibition of Plasmodium falciparum cyclin-dependent kinases and discovery of different classes of novel Pfmrk specific inhibitors. Journal of medicinal chemistry 20041021
Properties