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101685-29-4 | 1-Propene-1,1,3-tricarbonitrile, 2-phenyl-
CAS No: 101685-29-4 Catalog No: AG00057T MDL No:
Product Description
Catalog Number:
AG00057T
Chemical Name:
1-Propene-1,1,3-tricarbonitrile, 2-phenyl-
CAS Number:
101685-29-4
Molecular Formula:
C12H7N3
Molecular Weight:
193.2041
IUPAC Name:
2-phenylprop-1-ene-1,1,3-tricarbonitrile
InChI:
InChI=1S/C12H7N3/c13-7-6-12(11(8-14)9-15)10-4-2-1-3-5-10/h1-5H,6H2
InChI Key:
OKGPOSFUSLYERN-UHFFFAOYSA-N
SMILES:
N#CCC(=C(C#N)C#N)c1ccccc1
Properties
Complexity:
380
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
193.064g/mol
Formal Charge:
0
Heavy Atom Count:
15
Hydrogen Bond Acceptor Count:
3
Hydrogen Bond Donor Count:
0
Isotope Atom Count:
0
Molecular Weight:
193.209g/mol
Monoisotopic Mass:
193.064g/mol
Rotatable Bond Count:
2
Topological Polar Surface Area:
71.4A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
1.4
Literature
| Title | Journal |
|---|---|
| Synthesis, structure, and optical properties of 1,4-dithiafulvene-based nonlinear optic-phores. | The Journal of organic chemistry 20070817 |
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