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2,3-Dimethylbenzonitrile

CAT: 0931-TN9727-01Size: 50 mgDry Ice: NoHazardous: No
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CAT#:0931-TN9727-01Size:50 mg
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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CAS Number
5724-56-1
Target
Others
Related Pathways
Others
Purity
0.9949
Bioactivity
2,3-Dimethylbenzonitrile is an aromatic nitrile compound widely used in biochemical experiments and drug synthesis research.
Smiles
N#CC1=CC=CC(=C1C)C
Molecular Formula
C9H9N
Molecular Weight
131.17
Shipping Conditions
Ice Packs
Storage Temperature
-20°C

Chemical Information

2,3-Dimethylbenzonitrile
CAS Number5724-56-1
PubChem CID79802
IUPAC Name2,3-dimethylbenzonitrile
Molecular FormulaC9H9N
Molecular Weight131.17
XLogP2.4
Topological Polar Surface Area23.8
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count1
Rotatable Bond Count0
Heavy Atom Count10
Formal Charge0
Complexity153
SMILES
CC1=C(C(=CC=C1)C#N)C
InChI
InChI=1S/C9H9N/c1-7-4-3-5-9(6-10)8(7)2/h3-5H,1-2H3
InChIKey
ZEDPQIJYJCPIRM-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of 2,3-Dimethylbenzonitrile
CAS: 5724-56-1
CID: 79802
Formula: C9H9N
MW: 131.17
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight131.17
XLogP32.4
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count1
Rotatable Bond Count0
Exact Mass131.073499291
Monoisotopic Mass131.073499291
Topological Polar Surface Area23.8 Ų
Heavy Atom Count10
Formal Charge0
Complexity153
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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FD64141-012,3-Dimethylbenzonitrile
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