Home Nitriles 4-(IsocyanatoMethyl)benzonitrile

4-(IsocyanatoMethyl)benzonitrile

CAS No.:
1205556-81-5
Catalog Number:
AG003K8R
Molecular Formula:
C9H6N2O
Molecular Weight:
158.1567
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Product Description
Catalog Number:
AG003K8R
Chemical Name:
4-(IsocyanatoMethyl)benzonitrile
CAS Number:
1205556-81-5
Molecular Formula:
C9H6N2O
Molecular Weight:
158.1567
MDL Number:
MFCD18269699
IUPAC Name:
4-(isocyanatomethyl)benzonitrile
InChI:
InChI=1S/C9H6N2O/c10-5-8-1-3-9(4-2-8)6-11-7-12/h1-4H,6H2
InChI Key:
BBTZABNGCRVJCS-UHFFFAOYSA-N
SMILES:
O=C=NCc1ccc(cc1)C#N
Properties
Complexity:
226  
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:
2  
Topological Polar Surface Area:
53.2A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
2.4  
Properties