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(4-Tert-Butylphenyl)Acetonitrile
CAS: 3288-99-1 | C12H15N
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
3288-99-1
Molecular Formula:
C12H15N
Molecular Mass:
173.26 g/mol
Names and Synonyms:
(4-Tert-Butylphenyl)Acetonitrile
Benzeneacetonitrile, 4-(1,1-dimethylethyl)-
Acetonitrile, (p-tert-butylphenyl)-
4-(1,1-Dimethylethyl)benzeneacetonitrile
p-tert-Butylbenzyl cyanide
(p-tert-Butylphenyl)acetonitrile
4-tert-Butylbenzyl cyanide
(4-tert-Butylphenyl)acetonitrile
NSC 85354
2-[4-(tert-Butyl)phenyl]ethanenitrile
2-(4-tert-Butylphenyl)acetonitrile
Identifiers:
SMILES:
CC(C)(C)c1ccc(CC#N)cc1
InChI:
InChI=1S/C12H15N/c1-12(2,3)11-6-4-10(5-7-11)8-9-13/h4-7H,8H2,1-3H3
Key Properties
Boiling Point
141-142 °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 | 173.26 g/mol | CAS Common Chemistry |
| 173.259 g/mol | RDKit | |
| 173.12044948 g/mol | RDKit | |
| Boiling Point | 141-142 °C | CAS Common Chemistry |
| Canonical SMILES | N#CCC1=CC=C(C=C1)C(C)(C)C | CAS Common Chemistry |
| InChI | InChI=1S/C12H15N/c1-12(2,3)11-6-4-10(5-7-11)8-9-13/h4-7H,8H2,1-3H3 | CAS Common Chemistry |
| InChI Key | InChIKey=QKJPXROEIJPNHG-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | (4-tert-Butylphenyl)acetonitrile | CAS Common Chemistry |
| Heavy Atom Count | 13 | RDKit |
| Hydrogen Bond Acceptors | 1 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 1 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 23.79 Ų | RDKit |
| LogP | 3.050180000000002 | RDKit |
| Molar Refractivity | 54.45900000000004 | RDKit |
