Back to Search
2,6-Dimethylphenyl Isocyanide
CAS: 2769-71-3 | C9H9N
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
2769-71-3
Molecular Formula:
C9H9N
Molecular Mass:
131.18 g/mol
Names and Synonyms:
2,6-Dimethylphenyl Isocyanide
Benzene, 2-isocyano-1,3-dimethyl-
2,6-Xylyl isocyanide
2-Isocyano-1,3-dimethylbenzene
2,6-Dimethylphenyl isocyanide
2,6-Dimethylphenylisonitrile
2,6-Xylene isonitrile
2-m-Xylyl isocyanide
1-Isocyano-2,6-dimethylbenzene
2,6-Dimethylisocyanobenzene
2,6-Xylyl isonitrile
NSC 141690
Identifiers:
SMILES:
[C-]#[N+]c1c(C)cccc1C
InChI:
InChI=1S/C9H9N/c1-7-5-4-6-8(2)9(7)10-3/h4-6H,1-2H3
Key Properties
Boiling Point
50-53 °C @ Press: 0.01 Torr
CAS Common Chemistry
Melting Point
72.5-74 °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 |
| 131.17799999999997 g/mol | RDKit | |
| 131.073499288 g/mol | RDKit | |
| Boiling Point | 50-53 °C @ Press: 0.01 Torr | CAS Common Chemistry |
| Canonical SMILES | [C-]#[N+]C=1C(=CC=CC1C)C | CAS Common Chemistry |
| InChI | InChI=1S/C9H9N/c1-7-5-4-6-8(2)9(7)10-3/h4-6H,1-2H3 | CAS Common Chemistry |
| InChI Key | InChIKey=DNJLFZHMJDSJFN-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 72.5-74 °C | CAS Common Chemistry |
| Name | 2,6-Dimethylphenyl isocyanide | CAS Common Chemistry |
| Heavy Atom Count | 10 | RDKit |
| Hydrogen Bond Acceptors | 0 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 0 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 4.36 Ų | RDKit |
| LogP | 2.854230000000001 | RDKit |
| Molar Refractivity | 42.178000000000026 | RDKit |
