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Molecule
2,3-Dimethoxybenzonitrile
CAS: 5653-62-3 · C9H9NO2
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 5653-62-3
- Molecular Formula
- C9H9NO2
- Molecular Mass
- 163.18 g/mol
Identifiers
CAS Registry Number
5653-62-3
SMILES
COc1cccc(C#N)c1OC
InChI Key
LBXGBNHUNHWYRM-UHFFFAOYSA-N
InChI
InChI=1S/C9H9NO2/c1-11-8-5-3-4-7(6-10)9(8)12-2/h3-5H,1-2H3
Names and Synonyms
- 2,3-Dimethoxybenzonitrile Synonym
- Benzonitrile, 2,3-dimethoxy- Synonym
- o-Veratronitrile Synonym
- 2,3-Dimethoxybenzonitrile Synonym
- NSC 27018 Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 163.18 g/mol | CAS Common Chemistry |
| 163.176 g/mol | RDKit | |
| Canonical SMILES | N#CC1=CC=CC(OC)=C1OC | CAS Common Chemistry |
| InChI | InChI=1S/C9H9NO2/c1-11-8-5-3-4-7(6-10)9(8)12-2/h3-5H,1-2H3 | CAS Common Chemistry |
| InChI Key | InChIKey=LBXGBNHUNHWYRM-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 47 °C | CAS Common Chemistry |
| Name | 2,3-Dimethoxybenzonitrile | CAS Common Chemistry |
| Heavy Atom Count | 12 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 2 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 42.25 Ų | RDKit |
| LogP | 1.5754799999999998 | RDKit |
| 1.5755 | RDKit | |
| Molar Refractivity | 44.261000000000024 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.2222 | RDKit |
| 0.22 | chempirical lib | |
| Exact Mass | 163.063328528 g/mol | RDKit |
| Boiling Point | 195 °C @ 2 Torr | CAS Common Chemistry |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
9
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2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
140
120
100
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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.
External Resources
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MW = 163.18 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C9H9NO2.
