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4-(1,1-Dimethylethyl)Benzonitrile
CAS: 4210-32-6 | C11H13N
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
4210-32-6
Molecular Formula:
C11H13N
Molecular Mass:
159.23 g/mol
Names and Synonyms:
4-(1,1-Dimethylethyl)Benzonitrile
Benzonitrile, 4-(1,1-dimethylethyl)-
Benzonitrile, p-tert-butyl-
4-(1,1-Dimethylethyl)benzonitrile
p-tert-Butylbenzonitrile
4-tert-Butylbenzonitrile
1-Cyano-4-(tert-butyl)benzene
Identifiers:
SMILES:
CC(C)(C)c1ccc(C#N)cc1
InChI:
InChI=1S/C11H13N/c1-11(2,3)10-6-4-9(8-12)5-7-10/h4-7H,1-3H3
Key Properties
Boiling Point
126 °C @ Press: 14 Torr
CAS Common Chemistry
Melting Point
12-14 °C
CAS Common Chemistry
Density
0.95 g/cm³
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 | 159.23 g/mol | CAS Common Chemistry |
| 159.23199999999997 g/mol | RDKit | |
| 159.104799416 g/mol | RDKit | |
| Density | 0.95 g/cm³ | CAS Common Chemistry |
| 0.9492 g/cm3 @ Temp: 20 °C | CAS Common Chemistry | |
| Boiling Point | 126 °C @ Press: 14 Torr | CAS Common Chemistry |
| Canonical SMILES | N#CC1=CC=C(C=C1)C(C)(C)C | CAS Common Chemistry |
| InChI | InChI=1S/C11H13N/c1-11(2,3)10-6-4-9(8-12)5-7-10/h4-7H,1-3H3 | CAS Common Chemistry |
| InChI Key | InChIKey=IIZURLNRIMKEDL-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 12-14 °C | CAS Common Chemistry |
| Name | 4-(1,1-Dimethylethyl)benzonitrile | CAS Common Chemistry |
| Heavy Atom Count | 12 | RDKit |
| Hydrogen Bond Acceptors | 1 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 0 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 23.79 Ų | RDKit |
| LogP | 2.855780000000001 | RDKit |
| Molar Refractivity | 49.857000000000035 | RDKit |
