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 Weight:
131.17799999999997 g/mol
Names and Synonyms:
2,6-Dimethylphenyl Isocyanide
NSC 141690
2,6-Xylyl isonitrile
2,6-Dimethylisocyanobenzene
1-Isocyano-2,6-dimethylbenzene
2-m-Xylyl isocyanide
2,6-Xylene isonitrile
2,6-Dimethylphenylisonitrile
2,6-Dimethylphenyl isocyanide
2-Isocyano-1,3-dimethylbenzene
2,6-Xylyl isocyanide
Benzene, 2-isocyano-1,3-dimethyl-
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
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
Physical Properties
| Property | Value | Source |
|---|---|---|
| molecular_mass | 131.18 g/mol | Legacy Database |
| cas-boiling-point | 50-53 °C @ Press: 0.01 Torr None | Legacy Database |
| cas-canonical-smile | [C-]#[N+]C=1C(=CC=CC1C)C None | Legacy Database |
| cas-inchi | InChI=1S/C9H9N/c1-7-5-4-6-8(2)9(7)10-3/h4-6H,1-2H3 None | Legacy Database |
| cas-inchi-key | InChIKey=DNJLFZHMJDSJFN-UHFFFAOYSA-N None | Legacy Database |
| cas-melting-point | 72.5-74 °C None | Legacy Database |
| cas-name | 2,6-Dimethylphenyl isocyanide None | Legacy Database |
| LogP | 2.854230000000001 | RDKit |
Molecular
| Property | Value | Source |
|---|---|---|
| Molecular Weight | 131.17799999999997 g/mol | RDKit |
Exact
| Property | Value | Source |
|---|---|---|
| Exact Molecular Weight | 131.073499288 g/mol | RDKit |
Heavy
| Property | Value | Source |
|---|---|---|
| Heavy Atom Count | 10 count | RDKit |
Hydrogen
| Property | Value | Source |
|---|---|---|
| Hydrogen Bond Acceptors | 0 count | RDKit |
| Hydrogen Bond Donors | 0 count | RDKit |
Rotatable
| Property | Value | Source |
|---|---|---|
| Rotatable Bonds | 0 count | RDKit |
Aromatic
| Property | Value | Source |
|---|---|---|
| Aromatic Ring Count | 1 count | RDKit |
Topological
| Property | Value | Source |
|---|---|---|
| Topological Polar Surface Area | 4.36 Ų | RDKit |
Molar
| Property | Value | Source |
|---|---|---|
| Molar Refractivity | 42.178000000000026 | RDKit |
