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Molecule
4-Methylphenylacetonitrile
CAS: 2947-61-7 · C9H9N
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 2947-61-7
- Molecular Formula
- C9H9N
- Molecular Mass
- 131.18 g/mol
Identifiers
CAS Registry Number
2947-61-7
SMILES
Cc1ccc(CC#N)cc1
InChI Key
RNHKXHKUKJXLAU-UHFFFAOYSA-N
InChI
InChI=1S/C9H9N/c1-8-2-4-9(5-3-8)6-7-10/h2-5H,6H2,1H3
Names and Synonyms
- 4-Methylphenylacetonitrile Synonym
- Benzeneacetonitrile, 4-methyl- Synonym
- Acetonitrile, p-tolyl- Synonym
- 4-Methylbenzeneacetonitrile Synonym
- p-Methylbenzyl cyanide Synonym
- (p-Methylphenyl)acetonitrile Synonym
- p-Tolylacetonitrile Synonym
- 4-Methylbenzyl cyanide Synonym
- 4-Methylphenylacetonitrile Synonym
- 4-Methylbenzylnitrile Synonym
- 2-(p-Tolyl)acetonitrile Synonym
- 2-(4-Methylphenyl)acetonitrile Synonym
- 4-Methylbenzyl isocyanide Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 131.18 g/mol | CAS Common Chemistry |
| 131.17800000000003 g/mol | RDKit | |
| 131.178 g/mol | RDKit | |
| Boiling Point | 242.5 °C | CAS Common Chemistry |
| Canonical SMILES | N#CCC1=CC=C(C=C1)C | CAS Common Chemistry |
| InChI | InChI=1S/C9H9N/c1-8-2-4-9(5-3-8)6-7-10/h2-5H,6H2,1H3 | CAS Common Chemistry |
| InChI Key | InChIKey=RNHKXHKUKJXLAU-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 18 °C | CAS Common Chemistry |
| Name | 4-Methylphenylacetonitrile | 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 | 2.0611 | RDKit |
| Molar Refractivity | 40.49600000000002 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 |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
9
8
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5
4
3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
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40
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 = 131.18 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C9H9N.
