Back to Search
(3-Methylphenyl)Acetonitrile
CAS: 2947-60-6 | C9H9N
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
2947-60-6
Molecular Formula:
C9H9N
Molecular Mass:
131.18 g/mol
Names and Synonyms:
(3-Methylphenyl)Acetonitrile
NSC 20695
Benzeneacetonitrile, 3-methyl-
Acetonitrile, m-tolyl-
3-Methylbenzeneacetonitrile
m-Methylbenzyl cyanide
(3-Methylphenyl)acetonitrile
m-Methylphenylacetonitrile
3-Methylbenzyl cyanide
m-Tolylacetonitrile
2-(m-Tolyl)acetonitrile
2-(3-Methylphenyl)acetonitrile
Identifiers:
SMILES:
Cc1cccc(CC#N)c1
InChI:
InChI=1S/C9H9N/c1-8-3-2-4-9(7-8)5-6-10/h2-4,7H,5H2,1H3
Key Properties
Boiling Point
248 °C
CAS Common Chemistry
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
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 131.18 g/mol | CAS Common Chemistry |
| 131.17800000000003 g/mol | RDKit | |
| 131.073499288 g/mol | RDKit | |
| Boiling Point | 248 °C | CAS Common Chemistry |
| Canonical SMILES | N#CCC=1C=CC=C(C1)C | CAS Common Chemistry |
| InChI | InChI=1S/C9H9N/c1-8-3-2-4-9(7-8)5-6-10/h2-4,7H,5H2,1H3 | CAS Common Chemistry |
| InChI Key | InChIKey=WOJADIOTNFDWNQ-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | (3-Methylphenyl)acetonitrile | 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 | RDKit |
