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3,5-Dimethoxybenzonitrile
CAS: 19179-31-8 | C9H9NO2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
19179-31-8
Molecular Formula:
C9H9NO2
Molecular Mass:
163.18 g/mol
Names and Synonyms:
3,5-Dimethoxybenzonitrile
Benzonitrile, 3,5-dimethoxy-
3,5-Dimethoxybenzonitrile
NSC 73710
1-(Cyanomethyl)-3,5-dimethoxybenzene
Identifiers:
SMILES:
COc1cc(C#N)cc(OC)c1
InChI:
InChI=1S/C9H9NO2/c1-11-8-3-7(6-10)4-9(5-8)12-2/h3-5H,1-2H3
Key Properties
Melting Point
87-88 °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 | |
| Canonical SMILES | N#CC=1C=C(OC)C=C(OC)C1 | CAS Common Chemistry |
| InChI | InChI=1S/C9H9NO2/c1-11-8-3-7(6-10)4-9(5-8)12-2/h3-5H,1-2H3 | CAS Common Chemistry |
| InChI Key | InChIKey=NVTHWSJNXVDIKR-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 87-88 °C | CAS Common Chemistry |
| Name | 3,5-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 |
| Molar Refractivity | 44.261000000000024 | RDKit |
