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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 Mass:
145.21 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
Key Properties
Boiling Point
88-90 °C @ Press: 1.7 Torr
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 | 145.21 g/mol | CAS Common Chemistry |
| 145.205 g/mol | RDKit | |
| 145.089149352 g/mol | RDKit | |
| Boiling Point | 88-90 °C @ Press: 1.7 Torr | CAS Common Chemistry |
| Canonical SMILES | N#CCC1=CC(=CC=C1C)C | CAS Common Chemistry |
| InChI | InChI=1S/C10H11N/c1-8-3-4-9(2)10(7-8)5-6-11/h3-4,7H,5H2,1-2H3 | CAS Common Chemistry |
| InChI Key | InChIKey=HCELORQTHSKCQL-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 2,5-Dimethylbenzeneacetonitrile | CAS Common Chemistry |
| Heavy Atom Count | 11 | 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 | 2.3695200000000005 | RDKit |
| Molar Refractivity | 45.233000000000025 | RDKit |
