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3041-40-5 | Propanedinitrile, 2-phenyl-
CAS No: 3041-40-5 Catalog No: AG00301I MDL No:MFCD00970100
Product Description
Catalog Number:
AG00301I
Chemical Name:
Propanedinitrile, 2-phenyl-
CAS Number:
3041-40-5
Molecular Formula:
C9H6N2
Molecular Weight:
142.1573
MDL Number:
MFCD00970100
IUPAC Name:
2-phenylpropanedinitrile
InChI:
InChI=1S/C9H6N2/c10-6-9(7-11)8-4-2-1-3-5-8/h1-5,9H
InChI Key:
OFCTVAYVCDCQDA-UHFFFAOYSA-N
SMILES:
N#CC(c1ccccc1)C#N
UNII:
5M3K6FPU6O
NSC Number:
10742
Properties
Complexity:
192
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
142.053g/mol
Formal Charge:
0
Heavy Atom Count:
11
Hydrogen Bond Acceptor Count:
2
Hydrogen Bond Donor Count:
0
Isotope Atom Count:
0
Molecular Weight:
142.161g/mol
Monoisotopic Mass:
142.053g/mol
Rotatable Bond Count:
1
Topological Polar Surface Area:
47.6A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
1.6
Literature
| Title | Journal |
|---|---|
| The conversion of phenylpropanedinitrile (phenylmalononitrile) into the carbanion, followed by IR spectra, ab initio and DFT force field calculations. | Spectrochimica acta. Part A, Molecular and biomolecular spectroscopy 20031101 |
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