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4-Methylphenylacetonitrile
CAS: 2947-61-7 | C9H9N
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
2947-61-7
Molecular Formula:
C9H9N
Molecular Weight:
131.17800000000003 g/mol
Names and Synonyms:
4-Methylphenylacetonitrile
Benzeneacetonitrile, 4-methyl-
Acetonitrile, p-tolyl-
4-Methylbenzeneacetonitrile
p-Methylbenzyl cyanide
(p-Methylphenyl)acetonitrile
p-Tolylacetonitrile
4-Methylbenzyl cyanide
4-Methylphenylacetonitrile
4-Methylbenzylnitrile
2-(p-Tolyl)acetonitrile
2-(4-Methylphenyl)acetonitrile
4-Methylbenzyl isocyanide
Identifiers:
SMILES:
Cc1ccc(CC#N)cc1
InChI:
InChI=1S/C9H9N/c1-8-2-4-9(5-3-8)6-7-10/h2-5H,6H2,1H3
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
Physical Properties
| Property | Value | Source |
|---|---|---|
| molecular_mass | 131.18 g/mol | Legacy Database |
| cas-boiling-point | 242.5 °C None | Legacy Database |
| cas-canonical-smile | N#CCC1=CC=C(C=C1)C None | Legacy Database |
| cas-inchi | InChI=1S/C9H9N/c1-8-2-4-9(5-3-8)6-7-10/h2-5H,6H2,1H3 None | Legacy Database |
| cas-inchi-key | InChIKey=RNHKXHKUKJXLAU-UHFFFAOYSA-N None | Legacy Database |
| cas-melting-point | 18 °C None | Legacy Database |
| cas-name | 4-Methylphenylacetonitrile None | Legacy Database |
| LogP | 2.0611 | RDKit |
Molecular
| Property | Value | Source |
|---|---|---|
| Molecular Weight | 131.17800000000003 g/mol | RDKit |
Exact
| Property | Value | Source |
|---|---|---|
| Exact Molecular Weight | 131.073499288 g/mol | RDKit |
Heavy
| Property | Value | Source |
|---|---|---|
| Heavy Atom Count | 10 count | RDKit |
Hydrogen
| Property | Value | Source |
|---|---|---|
| Hydrogen Bond Acceptors | 1 count | RDKit |
| Hydrogen Bond Donors | 0 count | RDKit |
Rotatable
| Property | Value | Source |
|---|---|---|
| Rotatable Bonds | 1 count | RDKit |
Aromatic
| Property | Value | Source |
|---|---|---|
| Aromatic Ring Count | 1 count | RDKit |
Topological
| Property | Value | Source |
|---|---|---|
| Topological Polar Surface Area | 23.79 Ų | RDKit |
Molar
| Property | Value | Source |
|---|---|---|
| Molar Refractivity | 40.49600000000002 | RDKit |
