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2,4,6-Trimethylbenzonitrile

CAT: 0013-GTR19254799-01Size: 50 mgDry Ice: NoHazardous: No
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CAT#:0013-GTR19254799-01Size:50 mg
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Description
2,4,6-Trimethylbenzonitrile is an aromatic nitrile compound widely used in biochemical experiments and drug synthesis research.
CAS Number
2571-52-0
Purity
99.29% (May vary between batches)
Smiles
N#CC=1C (=CC (=CC1C) C) C
Molecular Formula
C10H11N
Molecular Weight
145.2
Storage Conditions
Powder: -20°C for 3 years | In solvent: -80°C for 1 year
Notes
For research use only.

Chemical Information

2,4,6-Trimethylbenzonitrile
CAS Number2571-52-0
PubChem CID137649
IUPAC Name2,4,6-trimethylbenzonitrile
Molecular FormulaC10H11N
Molecular Weight145.20
XLogP2.7
Topological Polar Surface Area23.8
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count1
Rotatable Bond Count0
Heavy Atom Count11
Formal Charge0
Complexity165
SMILES
CC1=CC(=C(C(=C1)C)C#N)C
InChI
InChI=1S/C10H11N/c1-7-4-8(2)10(6-11)9(3)5-7/h4-5H,1-3H3
InChIKey
SNIZBGQMWRHNDY-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of 2,4,6-Trimethylbenzonitrile
CAS: 2571-52-0
CID: 137649
Formula: C10H11N
MW: 145.20
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight145.20
XLogP32.7
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count1
Rotatable Bond Count0
Exact Mass145.089149355
Monoisotopic Mass145.089149355
Topological Polar Surface Area23.8 Ų
Heavy Atom Count11
Formal Charge0
Complexity165
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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