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2,6-Dimethylbenzonitrile
CAS: 6575-13-9 | C9H9N
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
6575-13-9
Molecular Formula:
C9H9N
Molecular Mass:
131.18 g/mol
Names and Synonyms:
2,6-Dimethylbenzonitrile
Benzonitrile, 2,6-dimethyl-
2,6-Dimethylbenzonitrile
2-Cyano-1,3-dimethylbenzene
NSC 98304
Identifiers:
SMILES:
Cc1cccc(C)c1C#N
InChI:
InChI=1S/C9H9N/c1-7-4-3-5-8(2)9(7)6-10/h3-5H,1-2H3
Key Properties
Boiling Point
70-75 °C @ Press: 0.03 Torr
CAS Common Chemistry
Melting Point
89-90 °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 |
| 131.178 g/mol | RDKit | |
| 131.073499288 g/mol | RDKit | |
| Boiling Point | 70-75 °C @ Press: 0.03 Torr | CAS Common Chemistry |
| Canonical SMILES | N#CC=1C(=CC=CC1C)C | CAS Common Chemistry |
| InChI | InChI=1S/C9H9N/c1-7-4-3-5-8(2)9(7)6-10/h3-5H,1-2H3 | CAS Common Chemistry |
| InChI Key | InChIKey=QSACPWSIIRFHHR-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 89-90 °C | CAS Common Chemistry |
| Name | 2,6-Dimethylbenzonitrile | CAS Common Chemistry |
| Heavy Atom Count | 10 | RDKit |
| Hydrogen Bond Acceptors | 1 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 0 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 23.79 Ų | RDKit |
| LogP | 2.1751200000000006 | RDKit |
| Molar Refractivity | 40.63100000000002 | RDKit |
