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Molecule
2,6-Dimethylphenyl Isocyanide
CAS: 2769-71-3 · C9H9N
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 2769-71-3
- Molecular Formula
- C9H9N
- Molecular Mass
- 131.18 g/mol
Identifiers
CAS Registry Number
2769-71-3
SMILES
[C-]#[N+]c1c(C)cccc1C
InChI Key
DNJLFZHMJDSJFN-UHFFFAOYSA-N
InChI
InChI=1S/C9H9N/c1-7-5-4-6-8(2)9(7)10-3/h4-6H,1-2H3
Names and Synonyms
- 2,6-Dimethylphenyl Isocyanide Systematic Name
- Benzene, 2-isocyano-1,3-dimethyl- Synonym
- 2,6-Xylyl isocyanide Synonym
- 2-Isocyano-1,3-dimethylbenzene Synonym
- 2,6-Dimethylphenyl isocyanide Synonym
- 2,6-Dimethylphenylisonitrile Synonym
- 2,6-Xylene isonitrile Synonym
- 2-m-Xylyl isocyanide Synonym
- 1-Isocyano-2,6-dimethylbenzene Synonym
- 2,6-Dimethylisocyanobenzene Synonym
- 2,6-Xylyl isonitrile Synonym
- NSC 141690 Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 131.18 g/mol | CAS Common Chemistry |
| 131.17799999999997 g/mol | RDKit | |
| 131.178 g/mol | RDKit | |
| 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 |
| 2.8542 | RDKit | |
| Molar Refractivity | 42.178000000000026 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.2222 | RDKit |
| 0.22 | chempirical lib | |
| Exact Mass | 131.073499288 g/mol | RDKit |
| Boiling Point | 50-53 °C @ 0.01 Torr | CAS Common Chemistry |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
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200 ppm
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| Shift (ppm) | DEPT | Assignment |
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Note: These NMR spectra are predicted computationally and may differ from experimental data. Predictions are based on chemical environment analysis.
External Resources
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MW = 131.18 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C9H9N.
