Home Nitriles 2-isocyanato-2-phenylpropanenitrile

2-isocyanato-2-phenylpropanenitrile

CAS No.:
52161-42-9
Catalog Number:
AG01AM24
Molecular Formula:
C10H8N2O
Molecular Weight:
172.1833
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Product Description
Catalog Number:
AG01AM24
Chemical Name:
2-isocyanato-2-phenylpropanenitrile
CAS Number:
52161-42-9
Molecular Formula:
C10H8N2O
Molecular Weight:
172.1833
MDL Number:
MFCD24450577
IUPAC Name:
2-isocyanato-2-phenylpropanenitrile
InChI:
InChI=1S/C10H8N2O/c1-10(7-11,12-8-13)9-5-3-2-4-6-9/h2-6H,1H3
InChI Key:
KVJBLQINBRYCDF-UHFFFAOYSA-N
SMILES:
N#CC(c1ccccc1)(N=C=O)C
Properties
Complexity:
266  
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1  
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
172.064g/mol
Formal Charge:
0
Heavy Atom Count:
13  
Hydrogen Bond Acceptor Count:
3  
Hydrogen Bond Donor Count:
0
Isotope Atom Count:
0
Molecular Weight:
172.187g/mol
Monoisotopic Mass:
172.064g/mol
Rotatable Bond Count:
2  
Topological Polar Surface Area:
53.2A^2
Undefined Atom Stereocenter Count:
1  
Undefined Bond Stereocenter Count:
0
XLogP3:
2.8  
Properties