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2- (Phenylazo) Malononitrile

CAT: 0127-OR1009842-01Size: 5 gDry Ice: NoHazardous: No
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CAT#:0127-OR1009842-01Size:5 g
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CAS Number
6017-21-6
MDL Number
MFCD00524838
Purity
96%
Smiles
N#CC(/N=N/C1=CC=CC=C1)C#N

Chemical Information

2-(2-Phenyldiazenyl)propanedinitrile
CAS Number6017-21-6
PubChem CID22347
IUPAC Name2-phenyldiazenylpropanedinitrile
Molecular FormulaC9H6N4
Molecular Weight170.17
XLogP2.7
Topological Polar Surface Area72.3
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count4
Rotatable Bond Count2
Heavy Atom Count13
Formal Charge0
Complexity254
SMILES
C1=CC=C(C=C1)N=NC(C#N)C#N
InChI
InChI=1S/C9H6N4/c10-6-9(7-11)13-12-8-4-2-1-3-5-8/h1-5,9H
InChIKey
KLMBASWITNCMTF-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of 2-(2-Phenyldiazenyl)propanedinitrile
CAS: 6017-21-6
CID: 22347
Formula: C9H6N4
MW: 170.17
Interactive 3D Structure
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View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight170.17
XLogP32.7
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count4
Rotatable Bond Count2
Exact Mass170.059246208
Monoisotopic Mass170.059246208
Topological Polar Surface Area72.3 Ų
Heavy Atom Count13
Formal Charge0
Complexity254
Isotope Atom Count0
Defined Atom Stereocenter Count0
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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