Back to Search
(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
Identifiers
CAS Registry Number
3288-99-1
SMILES
CC(C)(C)c1ccc(CC#N)cc1
InChI Key
QKJPXROEIJPNHG-UHFFFAOYSA-N
InChI
InChI=1S/C12H15N/c1-12(2,3)11-6-4-10(5-7-11)8-9-13/h4-7H,8H2,1-3H3
Names and Synonyms
- (4-Tert-Butylphenyl)Acetonitrile Common Name
- Benzeneacetonitrile, 4-(1,1-dimethylethyl)- Synonym
- Acetonitrile, (p-tert-butylphenyl)- Synonym
- 4-(1,1-Dimethylethyl)benzeneacetonitrile Synonym
- p-tert-Butylbenzyl cyanide Synonym
- (p-tert-Butylphenyl)acetonitrile Synonym
- 4-tert-Butylbenzyl cyanide Synonym
- (4-tert-Butylphenyl)acetonitrile Synonym
- NSC 85354 Synonym
- 2-[4-(tert-Butyl)phenyl]ethanenitrile Synonym
- 2-(4-tert-Butylphenyl)acetonitrile Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 173.26 g/mol | CAS Common Chemistry |
| 173.259 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 |
| 3.0502 | RDKit | |
| Molar Refractivity | 54.45900000000004 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.4167 | RDKit |
| 0.42 | chempirical lib | |
| Exact Mass | 173.12044948 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
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.
External Resources
Related
Related molecules
Other compounds with formula C12H15N.
