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Molecule
4-(1,1-Dimethylethyl)Benzonitrile
CAS: 4210-32-6 · C11H13N
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 4210-32-6
- Molecular Formula
- C11H13N
- Molecular Mass
- 159.23 g/mol
Identifiers
CAS Registry Number
4210-32-6
SMILES
CC(C)(C)c1ccc(C#N)cc1
InChI Key
IIZURLNRIMKEDL-UHFFFAOYSA-N
InChI
InChI=1S/C11H13N/c1-11(2,3)10-6-4-9(8-12)5-7-10/h4-7H,1-3H3
Names and Synonyms
- 4-(1,1-Dimethylethyl)Benzonitrile Systematic Name
- Benzonitrile, 4-(1,1-dimethylethyl)- Synonym
- Benzonitrile, p-tert-butyl- Synonym
- 4-(1,1-Dimethylethyl)benzonitrile Synonym
- p-tert-Butylbenzonitrile Synonym
- 4-tert-Butylbenzonitrile Synonym
- 1-Cyano-4-(tert-butyl)benzene Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 159.23 g/mol | CAS Common Chemistry |
| 159.23199999999997 g/mol | RDKit | |
| 159.232 g/mol | RDKit | |
| Density | 0.95 g/cm³ | CAS Common Chemistry |
| 0.9492 g/cm3 @ 20 °C | 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 |
| 2.8558 | RDKit | |
| Molar Refractivity | 49.857000000000035 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.3636 | RDKit |
| 0.36 | chempirical lib | |
| Exact Mass | 159.104799416 g/mol | RDKit |
| Boiling Point | 126 °C @ 14 Torr | CAS Common Chemistry |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
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
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MW = 159.23 g/mol; density = 0.950 g/mL. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C11H13N.
