Home Nitriles 1,3-Benzodioxole-4-acetonitrile

1,3-Benzodioxole-4-acetonitrile

CAS No.:
84434-78-6
Catalog Number:
AG008I7G
Molecular Formula:
C9H7NO2
Molecular Weight:
161.1574
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Product Description
Catalog Number:
AG008I7G
Chemical Name:
1,3-Benzodioxole-4-acetonitrile
CAS Number:
84434-78-6
Molecular Formula:
C9H7NO2
Molecular Weight:
161.1574
MDL Number:
MFCD22199974
IUPAC Name:
2-(1,3-benzodioxol-4-yl)acetonitrile
InChI:
InChI=1S/C9H7NO2/c10-5-4-7-2-1-3-8-9(7)12-6-11-8/h1-3H,4,6H2
InChI Key:
RHDZEZZQGNVCJS-UHFFFAOYSA-N
SMILES:
C(c1cccc2c1OCO2)C#N
Properties
Complexity:
208  
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1  
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
161.048g/mol
Formal Charge:
0
Heavy Atom Count:
12  
Hydrogen Bond Acceptor Count:
3  
Hydrogen Bond Donor Count:
0
Isotope Atom Count:
0
Molecular Weight:
161.16g/mol
Monoisotopic Mass:
161.048g/mol
Rotatable Bond Count:
1  
Topological Polar Surface Area:
42.2A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
1.4  
Properties