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183481-21-2 | 1,2-Benzenedicarbonitrile, 3-(3,3-dimethylbutoxy)-
CAS No: 183481-21-2 Catalog No: AG0027MA MDL No:
Product Description
Catalog Number:
AG0027MA
Chemical Name:
1,2-Benzenedicarbonitrile, 3-(3,3-dimethylbutoxy)-
CAS Number:
183481-21-2
Molecular Formula:
C14H16N2O
Molecular Weight:
228.2896
IUPAC Name:
3-(3,3-dimethylbutoxy)benzene-1,2-dicarbonitrile
InChI:
InChI=1S/C14H16N2O/c1-14(2,3)7-8-17-13-6-4-5-11(9-15)12(13)10-16/h4-6H,7-8H2,1-3H3
InChI Key:
QWZIVIWWRPTQHJ-UHFFFAOYSA-N
SMILES:
N#Cc1c(OCCC(C)(C)C)cccc1C#N
Properties
Complexity:
338
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
228.126g/mol
Formal Charge:
0
Heavy Atom Count:
17
Hydrogen Bond Acceptor Count:
3
Hydrogen Bond Donor Count:
0
Isotope Atom Count:
0
Molecular Weight:
228.295g/mol
Monoisotopic Mass:
228.126g/mol
Rotatable Bond Count:
4
Topological Polar Surface Area:
56.8A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
3.4
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