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Molecule
4-Ethylbenzonitrile
CAS: 25309-65-3 · C9H9N
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 25309-65-3
- Molecular Formula
- C9H9N
- Molecular Mass
- 131.18 g/mol
Identifiers
CAS Registry Number
25309-65-3
SMILES
CCc1ccc(C#N)cc1
InChI Key
SXFFMFAQNAFSLF-UHFFFAOYSA-N
InChI
InChI=1S/C9H9N/c1-2-8-3-5-9(7-10)6-4-8/h3-6H,2H2,1H3
Names and Synonyms
- 4-Ethylbenzonitrile Systematic Name
- Benzonitrile, 4-ethyl- Synonym
- Benzonitrile, p-ethyl- Synonym
- 4-Ethylbenzonitrile Synonym
- 4-Cyanoethylbenzene Synonym
- p-Ethylbenzonitrile Synonym
- α-Methyl-p-toluonitrile Synonym
- 1-Cyano-4-ethylbenzene Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 131.18 g/mol | CAS Common Chemistry |
| 131.178 g/mol | RDKit | |
| Density | 0.97 g/cm³ | CAS Common Chemistry |
| 0.9716 g/cm3 @ 20 °C | CAS Common Chemistry | |
| Canonical SMILES | N#CC1=CC=C(C=C1)CC | CAS Common Chemistry |
| InChI | InChI=1S/C9H9N/c1-2-8-3-5-9(7-10)6-4-8/h3-6H,2H2,1H3 | CAS Common Chemistry |
| InChI Key | InChIKey=SXFFMFAQNAFSLF-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | -24.2 °C | CAS Common Chemistry |
| Name | 4-Ethylbenzonitrile | CAS Common Chemistry |
| Heavy Atom Count | 10 | 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 | 2.12068 | RDKit |
| 2.1207 | RDKit | |
| Molar Refractivity | 40.535000000000025 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.2222 | RDKit |
| 0.22 | chempirical lib | |
| Exact Mass | 131.073499288 g/mol | RDKit |
| Boiling Point | 121 °C (approx) @ 24 Torr | CAS Common Chemistry |
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
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Quick conversion
MW = 131.18 g/mol; density = 0.970 g/mL. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C9H9N.
