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2,3-Dimethoxybenzamide
CAS: 1521-39-7 | C9H11NO3
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
1521-39-7
Molecular Formula:
C9H11NO3
Molecular Mass:
181.19 g/mol
Names and Synonyms:
2,3-Dimethoxybenzamide
Benzamide, 2,3-dimethoxy-
o-Veratramide
2,3-Dimethoxybenzamide
NSC 2353
NSC 40843
Identifiers:
SMILES:
COc1cccc(C(=N)O)c1OC
InChI:
InChI=1S/C9H11NO3/c1-12-7-5-3-4-6(9(10)11)8(7)13-2/h3-5H,1-2H3,(H2,10,11)
Key Properties
Melting Point
236-237 °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 | 181.19 g/mol | CAS Common Chemistry |
| 181.19099999999997 g/mol | RDKit | |
| 181.073893212 g/mol | RDKit | |
| Canonical SMILES | O=C(N)C=1C=CC=C(OC)C1OC | CAS Common Chemistry |
| InChI | InChI=1S/C9H11NO3/c1-12-7-5-3-4-6(9(10)11)8(7)13-2/h3-5H,1-2H3,(H2,10,11) | CAS Common Chemistry |
| InChI Key | InChIKey=SDYIZAANGZBOSO-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 236-237 °C | CAS Common Chemistry |
| Name | 2,3-Dimethoxybenzamide | CAS Common Chemistry |
| Heavy Atom Count | 13 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| Hydrogen Bond Donors | 2 | RDKit |
| Rotatable Bonds | 3 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 62.540000000000006 Ų | RDKit |
| LogP | 1.58717 | RDKit |
| Molar Refractivity | 49.00350000000002 | RDKit |
