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3,5-Bis(2-Cyanoprop-2-Yl)Toluene
CAS: 120511-72-0 | C15H18N2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 120511-72-0
- Molecular Formula
- C15H18N2
- Molecular Mass
- 226.32 g/mol
Identifiers
CAS Registry Number
120511-72-0
SMILES
Cc1cc(C(C)(C)C#N)cc(C(C)(C)C#N)c1
InChI Key
SJECEXNMZXMXNE-UHFFFAOYSA-N
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
Names and Synonyms
- 3,5-Bis(2-Cyanoprop-2-Yl)Toluene Synonym
- 1,3-Benzenediacetonitrile, α1,α1,α3,α3,5-pentamethyl- Synonym
- 1,3-Benzenediacetonitrile, α,α,α′,α′,5-pentamethyl- Synonym
- α1,α1,α3,α3,5-Pentamethyl-1,3-benzenediacetonitrile Synonym
- 2,2′-(5-Methyl-1,3-phenylene)di(2-methylpropionitrile) Synonym
- 3,5-Bis(2-cyanoprop-2-yl)toluene Synonym
- 3,5-Bis(2-cyano-2-methylethyl)toluene Synonym
- 2-[3-(Cyanodimethylmethyl)-5-methylphenyl]-2-methylpropionitrile Synonym
- 2,2′-(5-Methyl-1,3-phenylene)bis(2-methylpropanenitrile) Synonym
- 2,2′-(5-methylbenzene-1,3-diyl)bis(2-methylpropanenitrile) Synonym
- 2-[3-(2-Cyanopropan-2-yl)-5-methylphenyl]-2-methylpropanenitrile Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 226.32 g/mol | CAS Common Chemistry |
| 226.323 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 |
| 3.5974 | RDKit | |
| Molar Refractivity | 68.45700000000004 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.4667 | RDKit |
| 0.47 | chempirical lib | |
| Exact Mass | 226.146998576 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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2
1
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200 ppm
180
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| 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.
External Resources
Related
Related molecules
Other compounds with formula C15H18N2.
