Back to Search
2,5-Dimethylbenzeneacetonitrile
CAS: 16213-85-7 | C10H11N
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
16213-85-7
Molecular Formula:
C10H11N
Molecular Weight:
145.205 g/mol
Names and Synonyms:
2,5-Dimethylbenzeneacetonitrile
Benzeneacetonitrile, 2,5-dimethyl-
Acetonitrile, (2,5-xylyl)-
2,5-Dimethylbenzeneacetonitrile
2,5-Dimethylphenylacetonitrile
2,5-Dimethylbenzyl cyanide
NSC 85352
2-(2,5-Dimethylphenyl)acetonitrile
Identifiers:
SMILES:
Cc1ccc(C)c(CC#N)c1
InChI:
InChI=1S/C10H11N/c1-8-3-4-9(2)10(7-8)5-6-11/h3-4,7H,5H2,1-2H3
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
Molecular
| Property | Value | Source |
|---|---|---|
| Molecular Weight | 145.205 g/mol | RDKit |
Exact
| Property | Value | Source |
|---|---|---|
| Exact Molecular Weight | 145.089149352 g/mol | RDKit |
Heavy
| Property | Value | Source |
|---|---|---|
| Heavy Atom Count | 11 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 |
Physical Properties
| Property | Value | Source |
|---|---|---|
| LogP | 2.3695200000000005 | RDKit |
| molecular_mass | 145.21 g/mol | Legacy Database |
| cas-boiling-point | 88-90 °C @ Press: 1.7 Torr None | Legacy Database |
| cas-canonical-smile | N#CCC1=CC(=CC=C1C)C None | Legacy Database |
| cas-inchi | InChI=1S/C10H11N/c1-8-3-4-9(2)10(7-8)5-6-11/h3-4,7H,5H2,1-2H3 None | Legacy Database |
| cas-inchi-key | InChIKey=HCELORQTHSKCQL-UHFFFAOYSA-N None | Legacy Database |
| cas-name | 2,5-Dimethylbenzeneacetonitrile None | Legacy Database |
Molar
| Property | Value | Source |
|---|---|---|
| Molar Refractivity | 45.233000000000025 | RDKit |
