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88738-45-8 | Propanedinitrile, (1-phenylbutyl)-
CAS No: 88738-45-8 Catalog No: AG004CSQ MDL No:
Product Description
Catalog Number:
AG004CSQ
Chemical Name:
Propanedinitrile, (1-phenylbutyl)-
CAS Number:
88738-45-8
Molecular Formula:
C13H14N2
Molecular Weight:
198.2637
IUPAC Name:
2-(1-phenylbutyl)propanedinitrile
InChI:
InChI=1S/C13H14N2/c1-2-6-13(12(9-14)10-15)11-7-4-3-5-8-11/h3-5,7-8,12-13H,2,6H2,1H3
InChI Key:
NNLRVGQARHAVOM-UHFFFAOYSA-N
SMILES:
CCCC(C(C#N)C#N)c1ccccc1
Properties
Complexity:
255
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
198.116g/mol
Formal Charge:
0
Heavy Atom Count:
15
Hydrogen Bond Acceptor Count:
2
Hydrogen Bond Donor Count:
0
Isotope Atom Count:
0
Molecular Weight:
198.269g/mol
Monoisotopic Mass:
198.116g/mol
Rotatable Bond Count:
4
Topological Polar Surface Area:
47.6A^2
Undefined Atom Stereocenter Count:
1
Undefined Bond Stereocenter Count:
0
XLogP3:
3.3
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