Home Halogens Benzonitrile, 4-(chloroacetyl)- (9CI)

Benzonitrile, 4-(chloroacetyl)- (9CI)

CAS No.:
40805-50-3
Catalog Number:
AG00CJG1
Molecular Formula:
C9H6ClNO
Molecular Weight:
179.6030
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Product Description
Catalog Number:
AG00CJG1
Chemical Name:
Benzonitrile, 4-(chloroacetyl)- (9CI)
CAS Number:
40805-50-3
Molecular Formula:
C9H6ClNO
Molecular Weight:
179.6030
MDL Number:
MFCD13172603
IUPAC Name:
4-(2-chloroacetyl)benzonitrile
InChI:
InChI=1S/C9H6ClNO/c10-5-9(12)8-3-1-7(6-11)2-4-8/h1-4H,5H2
InChI Key:
LDHNCFIXYHXVDN-UHFFFAOYSA-N
SMILES:
ClCC(=O)c1ccc(cc1)C#N
Properties
Complexity:
210  
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1  
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
179.014g/mol
Formal Charge:
0
Heavy Atom Count:
12  
Hydrogen Bond Acceptor Count:
2  
Hydrogen Bond Donor Count:
0
Isotope Atom Count:
0
Molecular Weight:
179.603g/mol
Monoisotopic Mass:
179.014g/mol
Rotatable Bond Count:
2  
Topological Polar Surface Area:
40.9A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
1.8  
Properties