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Home Nitriles 3-Chloropropionitrile

3-Chloropropionitrile

CAS No.:
542-76-7
Catalog Number:
AG00DDST
Molecular Formula:
C3H4ClN
Molecular Weight:
89.5236
Pack Size
Purity
Availability
Location
Price(USD)
Quantity
  
1g
95%
In Stock USA
United States
$13
- +
25g
95%forsynthesis
In Stock USA
United States
$47
- +
100g
95%forsynthesis
In Stock USA
United States
$122
- +
500g
95%forsynthesis
In Stock USA
United States
$248
- +
Product Description
Catalog Number:
AG00DDST
Chemical Name:
3-Chloropropionitrile
CAS Number:
542-76-7
Molecular Formula:
C3H4ClN
Molecular Weight:
89.5236
MDL Number:
MFCD00001952
IUPAC Name:
3-chloropropanenitrile
InChI:
InChI=1S/C3H4ClN/c4-2-1-3-5/h1-2H2
InChI Key:
GNHMRTZZNHZDDM-UHFFFAOYSA-N
SMILES:
ClCCC#N
EC Number:
208-827-0
UNII:
61N7S4SZ2Q
NSC Number:
2588
RTECS Number:
UG1400000
Properties
Complexity:
51.2  
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1  
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
89.003g/mol
Formal Charge:
0
Heavy Atom Count:
5  
Hydrogen Bond Acceptor Count:
1  
Hydrogen Bond Donor Count:
0
Isotope Atom Count:
0
Molecular Weight:
89.522g/mol
Monoisotopic Mass:
89.003g/mol
Rotatable Bond Count:
1  
Topological Polar Surface Area:
23.8A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
0.2  
Literature
Title Journal
3-(1,3-Dioxoisoindolin-2-yl)propane-nitrile. Acta crystallographica. Section E, Structure reports online 20080101
Sum-over-states calculation of the specific rotations of some substituted oxiranes, chloropropionitrile, ethane, and norbornenone. The journal of physical chemistry. A 20061228
The true nature of the Di-iron(III) gamma-Keggin structure in water: catalytic aerobic oxidation and chemistry of an unsymmetrical trimer. Journal of the American Chemical Society 20060830
Properties