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3,5-Bis(2-Cyanoprop-2-Yl)Toluene
CAS: 120511-72-0 | C15H18N2
2D Structure
3D Structure
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Basic Information
CAS Registry Number:
120511-72-0
Molecular Formula:
C15H18N2
Molecular Mass:
226.32 g/mol
Names and Synonyms:
3,5-Bis(2-Cyanoprop-2-Yl)Toluene
1,3-Benzenediacetonitrile, α1,α1,α3,α3,5-pentamethyl-
1,3-Benzenediacetonitrile, α,α,α′,α′,5-pentamethyl-
α1,α1,α3,α3,5-Pentamethyl-1,3-benzenediacetonitrile
2,2′-(5-Methyl-1,3-phenylene)di(2-methylpropionitrile)
3,5-Bis(2-cyanoprop-2-yl)toluene
3,5-Bis(2-cyano-2-methylethyl)toluene
2-[3-(Cyanodimethylmethyl)-5-methylphenyl]-2-methylpropionitrile
2,2′-(5-Methyl-1,3-phenylene)bis(2-methylpropanenitrile)
2,2′-(5-methylbenzene-1,3-diyl)bis(2-methylpropanenitrile)
2-[3-(2-Cyanopropan-2-yl)-5-methylphenyl]-2-methylpropanenitrile
Identifiers:
SMILES:
Cc1cc(C(C)(C)C#N)cc(C(C)(C)C#N)c1
InChI:
InChI=1S/C15H18N2/c1-11-6-12(14(2,3)9-16)8-13(7-11)15(4,5)10-17/h6-8H,1-5H3
Key Properties
Melting Point
124-129 °C @ Solvent: Ethyl acetate, Hexane
CAS Common Chemistry
Spectral Data
NMR, IR, and Mass spectral data
1H NMR
13C NMR
Predicting NMR spectra...
10 ppm
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8
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1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
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120
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20
0 ppm
| Shift (ppm) | DEPT | Assignment |
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Note: These NMR spectra are predicted computationally and may differ from experimental data. Predictions are based on chemical environment analysis.
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 226.32 g/mol | CAS Common Chemistry |
| 226.323 g/mol | RDKit | |
| 226.146998576 g/mol | RDKit | |
| Canonical SMILES | N#CC(C1=CC(=CC(=C1)C(C#N)(C)C)C)(C)C | CAS Common Chemistry |
| InChI | InChI=1S/C15H18N2/c1-11-6-12(14(2,3)9-16)8-13(7-11)15(4,5)10-17/h6-8H,1-5H3 | CAS Common Chemistry |
| InChI Key | InChIKey=SJECEXNMZXMXNE-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 124-129 °C @ Solvent: Ethyl acetate, Hexane | CAS Common Chemistry |
| Name | 3,5-Bis(2-cyanoprop-2-yl)toluene | CAS Common Chemistry |
| Heavy Atom Count | 17 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 2 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 47.58 Ų | RDKit |
| LogP | 3.597380000000002 | RDKit |
| Molar Refractivity | 68.45700000000004 | RDKit |
