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Home Nitriles 4-Chloro-3-nitrobenzonitrile

4-Chloro-3-nitrobenzonitrile

CAS No.:
939-80-0
Catalog Number:
AG003L57
Molecular Formula:
C7H3ClN2O2
Molecular Weight:
182.5639
Pack Size
Purity
Availability
Location
Price(USD)
Quantity
  
1g
98%
In Stock USA
United States
$13
- +
5g
98%
In Stock USA
United States
$15
- +
25g
98%
In Stock USA
United States
$49
- +
100g
98%
In Stock USA
United States
$113
- +
500g
98%
In Stock USA
United States
$475
- +
Product Description
Catalog Number:
AG003L57
Chemical Name:
4-Chloro-3-nitrobenzonitrile
CAS Number:
939-80-0
Molecular Formula:
C7H3ClN2O2
Molecular Weight:
182.5639
MDL Number:
MFCD00016987
IUPAC Name:
4-chloro-3-nitrobenzonitrile
InChI:
InChI=1S/C7H3ClN2O2/c8-6-2-1-5(4-9)3-7(6)10(11)12/h1-3H
InChI Key:
XBLPHYSLHRGMNW-UHFFFAOYSA-N
SMILES:
N#Cc1ccc(c(c1)[N+](=O)[O-])Cl
EC Number:
213-364-2
Properties
Complexity:
229  
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1  
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
181.988g/mol
Formal Charge:
0
Heavy Atom Count:
12  
Hydrogen Bond Acceptor Count:
3  
Hydrogen Bond Donor Count:
0
Isotope Atom Count:
0
Molecular Weight:
182.563g/mol
Monoisotopic Mass:
181.988g/mol
Rotatable Bond Count:
0
Topological Polar Surface Area:
69.6A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
2  
Literature
Title Journal
4-Isopropyl-amino-3-nitro-benzonitrile. Acta crystallographica. Section E, Structure reports online 20120101
Structure-guided evolution of potent and selective CHK1 inhibitors through scaffold morphing. Journal of medicinal chemistry 20111222
3-Nitro-4-(propyl-amino)-benzonitrile. Acta crystallographica. Section E, Structure reports online 20111201
Finding of the low molecular weight inhibitors of resuscitation promoting factor enzymatic and resuscitation activity. PloS one 20090101
4-Chloro-3-nitro-benzonitrile. Acta crystallographica. Section E, Structure reports online 20090101
Nitrobenzene compounds inhibit expression of VCAM-1. Bioorganic & medicinal chemistry letters 20010723
Properties