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4-Tert-Butylphthalonitrile
CAS: 32703-80-3 | C12H12N2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 32703-80-3
- Molecular Formula
- C12H12N2
- Molecular Mass
- 184.24 g/mol
Identifiers
CAS Registry Number
32703-80-3
SMILES
CC(C)(C)c1ccc(C#N)c(C#N)c1
InChI Key
LOTMIRVNJTVTSU-UHFFFAOYSA-N
InChI
InChI=1S/C12H12N2/c1-12(2,3)11-5-4-9(7-13)10(6-11)8-14/h4-6H,1-3H3
Names and Synonyms
- 4-Tert-Butylphthalonitrile Systematic Name
- 1,2-Benzenedicarbonitrile, 4-(1,1-dimethylethyl)- Synonym
- Phthalonitrile, 4-tert-butyl- Synonym
- 4-(1,1-Dimethylethyl)-1,2-benzenedicarbonitrile Synonym
- 4-tert-Butylphthalonitrile Synonym
- 4-tert-Butylphthalodinitrile Synonym
- 4-tert-Butyl-1,2-dicyanobenzene Synonym
- 1,2-Dicyano-4-tert-butylbenzene Synonym
- 4-tert-Butylbenzene-1,2-dicarbonitrile Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 184.24 g/mol | CAS Common Chemistry |
| 184.24199999999996 g/mol | RDKit | |
| 184.242 g/mol | RDKit | |
| Canonical SMILES | N#CC1=CC=C(C=C1C#N)C(C)(C)C | CAS Common Chemistry |
| InChI | InChI=1S/C12H12N2/c1-12(2,3)11-5-4-9(7-13)10(6-11)8-14/h4-6H,1-3H3 | CAS Common Chemistry |
| InChI Key | InChIKey=LOTMIRVNJTVTSU-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 57-59 °C | CAS Common Chemistry |
| Name | 4-tert-Butylphthalonitrile | CAS Common Chemistry |
| Heavy Atom Count | 14 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 0 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 47.58 Ų | RDKit |
| LogP | 2.7274600000000007 | RDKit |
| 2.7275 | RDKit | |
| Molar Refractivity | 54.57200000000003 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.3333 | RDKit |
| 0.33 | chempirical lib | |
| Exact Mass | 184.100048384 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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1
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| Shift (ppm) | Multiplicity | Integration | Assignment |
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200 ppm
180
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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.
External Resources
Related
Related molecules
Other compounds with formula C12H12N2.
