Home Nitriles Benzeneacetonitrile, a-(2-methyl-1-oxopropyl)-

Benzeneacetonitrile, a-(2-methyl-1-oxopropyl)-

CAS No.:
32039-89-7
Catalog Number:
AG00I62I
Molecular Formula:
C12H13NO
Molecular Weight:
187.2377
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Product Description
Catalog Number:
AG00I62I
Chemical Name:
Benzeneacetonitrile, a-(2-methyl-1-oxopropyl)-
CAS Number:
32039-89-7
Molecular Formula:
C12H13NO
Molecular Weight:
187.2377
MDL Number:
MFCD11208544
IUPAC Name:
4-methyl-3-oxo-2-phenylpentanenitrile
InChI:
InChI=1S/C12H13NO/c1-9(2)12(14)11(8-13)10-6-4-3-5-7-10/h3-7,9,11H,1-2H3
InChI Key:
NISSRHCRSOSRCJ-UHFFFAOYSA-N
SMILES:
CC(C(=O)C(c1ccccc1)C#N)C
Properties
Complexity:
242  
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1  
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
187.1g/mol
Formal Charge:
0
Heavy Atom Count:
14  
Hydrogen Bond Acceptor Count:
2  
Hydrogen Bond Donor Count:
0
Isotope Atom Count:
0
Molecular Weight:
187.242g/mol
Monoisotopic Mass:
187.1g/mol
Rotatable Bond Count:
3  
Topological Polar Surface Area:
40.9A^2
Undefined Atom Stereocenter Count:
1  
Undefined Bond Stereocenter Count:
0
XLogP3:
2.6  
Properties