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2,6-Dimethoxybenzonitrile
CAS: 16932-49-3 | C9H9NO2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
16932-49-3
Molecular Formula:
C9H9NO2
Molecular Mass:
163.18 g/mol
Names and Synonyms:
2,6-Dimethoxybenzonitrile
Benzonitrile, 2,6-dimethoxy-
2,6-Dimethoxybenzonitrile
2-Cyano-3-methoxyanisole
NSC 27017
Identifiers:
SMILES:
COc1cccc(OC)c1C#N
InChI:
InChI=1S/C9H9NO2/c1-11-8-4-3-5-9(12-2)7(8)6-10/h3-5H,1-2H3
Key Properties
Boiling Point
310 °C
CAS Common Chemistry
Melting Point
119 °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 | 163.18 g/mol | CAS Common Chemistry |
| 163.176 g/mol | RDKit | |
| 163.063328528 g/mol | RDKit | |
| Boiling Point | 310 °C | CAS Common Chemistry |
| Canonical SMILES | N#CC=1C(OC)=CC=CC1OC | CAS Common Chemistry |
| InChI | InChI=1S/C9H9NO2/c1-11-8-4-3-5-9(12-2)7(8)6-10/h3-5H,1-2H3 | CAS Common Chemistry |
| InChI Key | InChIKey=XHAHKSSLDJIEDH-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 119 °C | CAS Common Chemistry |
| Name | 2,6-Dimethoxybenzonitrile | CAS Common Chemistry |
| Heavy Atom Count | 12 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 2 | RDKit |
| 3 | chempirical lib | |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 42.25 Ų | RDKit |
| 30.46 Ų | chempirical lib | |
| LogP | 1.5754799999999998 | RDKit |
| 1.5755 | RDKit | |
| 0.96 | chempirical lib | |
| Molar Refractivity | 44.261000000000024 | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.2222 | RDKit |
| 0.22 | chempirical lib |
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