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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
Names and Synonyms:
4-Tert-Butylphthalonitrile
1,2-Benzenedicarbonitrile, 4-(1,1-dimethylethyl)-
Phthalonitrile, 4-tert-butyl-
4-(1,1-Dimethylethyl)-1,2-benzenedicarbonitrile
4-tert-Butylphthalonitrile
4-tert-Butylphthalodinitrile
4-tert-Butyl-1,2-dicyanobenzene
1,2-Dicyano-4-tert-butylbenzene
4-tert-Butylbenzene-1,2-dicarbonitrile
Identifiers:
SMILES:
CC(C)(C)c1ccc(C#N)c(C#N)c1
InChI:
InChI=1S/C12H12N2/c1-12(2,3)11-5-4-9(7-13)10(6-11)8-14/h4-6H,1-3H3
Key Properties
Melting Point
57-59 °C
CAS Common Chemistry
Spectral Data
NMR, IR, and Mass spectral data
1H NMR
13C NMR
Predicting NMR spectra...
10 ppm
9
8
7
6
5
4
3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
140
120
100
80
60
40
20
0 ppm
| Shift (ppm) | DEPT | Assignment |
|---|
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 | 184.24 g/mol | CAS Common Chemistry |
| 184.24199999999996 g/mol | RDKit | |
| 184.100048384 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 |
| Molar Refractivity | 54.57200000000003 | RDKit |
