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1,2-Dicyanobenzene

CAT: 0572-TRC-D438280-50GSize: 50 gDry Ice: NoHazardous: Yes
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CAT#:0572-TRC-D438280-50GSize:50 g
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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CAS Number
91-15-6
Hazard Statement
No Data Available; UN number: UN2811; Packing Group: III
Smiles
N#Cc1ccccc1C#N
Molecular Formula
C8 H4 N2
Molecular Weight
128.131
InChI
InChI=1S/C8H4N2/c9-5-7-3-1-2-4-8(7)6-10/h1-4H
Additionnal Information
IUPAC name: benzene-1,2-dicarbonitrile
Shipping Conditions
Room Temperature

Chemical Information

Phthalonitrile

Phthalonitrile is a dinitrile that is benzene which is substituted by cyano groups at positions 1 and 2. It is a member of benzenes and a dinitrile.

CAS Number91-15-6
PubChem CID7042
IUPAC Namebenzene-1,2-dicarbonitrile
Molecular FormulaC8H4N2
Molecular Weight128.13
XLogP1
Topological Polar Surface Area47.6
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count2
Rotatable Bond Count0
Heavy Atom Count10
Formal Charge0
Complexity178
SMILES
C1=CC=C(C(=C1)C#N)C#N
InChI
InChI=1S/C8H4N2/c9-5-7-3-1-2-4-8(7)6-10/h1-4H
InChIKey
XQZYPMVTSDWCCE-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of Phthalonitrile
CAS: 91-15-6
CID: 7042
Formula: C8H4N2
MW: 128.13
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight128.13
XLogP31
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count2
Rotatable Bond Count0
Exact Mass128.037448136
Monoisotopic Mass128.037448136
Topological Polar Surface Area47.6 Ų
Heavy Atom Count10
Formal Charge0
Complexity178
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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