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4,5-Dimethylnicotinonitrile

CAT: 0572-TRC-D474710-2.5GSize: 2.5 gDry Ice: NoHazardous: No
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CAT#:0572-TRC-D474710-2.5GSize:2.5 g
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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CAS Number
56704-27-9
Hazard Statement
No Data Available
Smiles
Cc1cncc(C#N)c1C
Molecular Formula
C8 H8 N2
Molecular Weight
132.162
InChI
InChI=1S/C8H8N2/c1-6-4-10-5-8(3-9)7(6)2/h4-5H,1-2H3
Additionnal Information
IUPAC name: 4,5-dimethylpyridine-3-carbonitrile
Shipping Conditions
Room Temperature

Chemical Information

4,5-Dimethylnicotinonitrile
CAS Number56704-27-9
PubChem CID18177717
IUPAC Name4,5-dimethylpyridine-3-carbonitrile
Molecular FormulaC8H8N2
Molecular Weight132.16
XLogP1.3
Topological Polar Surface Area36.7
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count2
Rotatable Bond Count0
Heavy Atom Count10
Formal Charge0
Complexity156
SMILES
CC1=CN=CC(=C1C)C#N
InChI
InChI=1S/C8H8N2/c1-6-4-10-5-8(3-9)7(6)2/h4-5H,1-2H3
InChIKey
JTBWXEKOJIOXBD-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of 4,5-Dimethylnicotinonitrile
CAS: 56704-27-9
CID: 18177717
Formula: C8H8N2
MW: 132.16
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight132.16
XLogP31.3
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count2
Rotatable Bond Count0
Exact Mass132.068748264
Monoisotopic Mass132.068748264
Topological Polar Surface Area36.7 Ų
Heavy Atom Count10
Formal Charge0
Complexity156
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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CatalogName
433730-014,5-Dimethylnicotinonitrile
QKB09232-015-Chloro-4,6-dimethylnicotinonitrile
NEA124095,6-Dimethylnicotinonitrile
OR938736-014,6-Dimethylnicotinonitrile
RG-A262463-012,5-Dichloro-4,6-Dimethylnicotinonitrile
GTR19252624-015-Chloro-2-hydroxy-4,6-dimethylnicotinonitrile
sc-299734A5-Bromo-2-chloro-4,6-dimethylnicotinonitrile
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