Home Nitriles 2-isocyanato-5-methylbenzonitrile

2-isocyanato-5-methylbenzonitrile

CAS No.:
926225-60-7
Catalog Number:
AG019XCE
Molecular Formula:
C9H6N2O
Molecular Weight:
158.1567
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Product Description
Catalog Number:
AG019XCE
Chemical Name:
2-isocyanato-5-methylbenzonitrile
CAS Number:
926225-60-7
Molecular Formula:
C9H6N2O
Molecular Weight:
158.1567
MDL Number:
MFCD09042520
IUPAC Name:
2-isocyanato-5-methylbenzonitrile
InChI:
InChI=1S/C9H6N2O/c1-7-2-3-9(11-6-12)8(4-7)5-10/h2-4H,1H3
InChI Key:
UHCMDRMRFYQMGT-UHFFFAOYSA-N
SMILES:
O=C=Nc1ccc(cc1C#N)C
Properties
Complexity:
247  
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1  
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
158.048g/mol
Formal Charge:
0
Heavy Atom Count:
12  
Hydrogen Bond Acceptor Count:
3  
Hydrogen Bond Donor Count:
0
Isotope Atom Count:
0
Molecular Weight:
158.16g/mol
Monoisotopic Mass:
158.048g/mol
Rotatable Bond Count:
1  
Topological Polar Surface Area:
53.2A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
2.8  
Properties