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3,5-Dimethylbenzonitrile

CAT: 0024-sc-280388ASize: 25 gDry Ice: NoHazardous: No
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CAT#:0024-sc-280388ASize:25 g
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CAS Number
22445-42-7

Chemical Information

3,5-Dimethylbenzonitrile
CAS Number22445-42-7
PubChem CID89718
IUPAC Name3,5-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
Complexity143
SMILES
CC1=CC(=CC(=C1)C#N)C
InChI
InChI=1S/C9H9N/c1-7-3-8(2)5-9(4-7)6-10/h3-5H,1-2H3
InChIKey
YFKRLZLGVDDKAL-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of 3,5-Dimethylbenzonitrile
CAS: 22445-42-7
CID: 89718
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
Complexity143
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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Alternative Products

CatalogName
GTR19280685-013,5-Dimethylbenzonitrile
HY-Z0422R3,5-Dimethylbenzonitrile (Standard)
OR1097707-013-bromo-2,5-dimethylbenzonitrile
OR75949-014-Iodo-3,5-dimethylbenzonitrile
FB31344-014-Bromo-3,5-dimethylbenzonitrile
OR1049986-013-Amino-2,5-dimethylbenzonitrile
TN9291-012,5-Dimethylbenzonitrile
OR1061991-014-Chloro-3,5-dimethylbenzonitrile
OR10540444-Formyl-3,5-dimethylbenzonitrile
FD70442-013,4-Dimethylbenzonitrile

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