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3,4-Dimethoxybenzamide
CAS: 1521-41-1 | C9H11NO3
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
1521-41-1
Molecular Formula:
C9H11NO3
Molecular Mass:
181.19 g/mol
Names and Synonyms:
3,4-Dimethoxybenzamide
Benzamide, 3,4-dimethoxy-
Veratrimidic acid
Veratramide
3,4-Dimethoxybenzamide
SR 4191
NSC 370837
Identifiers:
SMILES:
COc1ccc(C(=N)O)cc1OC
InChI:
InChI=1S/C9H11NO3/c1-12-7-4-3-6(9(10)11)5-8(7)13-2/h3-5H,1-2H3,(H2,10,11)
Key Properties
Melting Point
93-94 °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)C1=CC=C(OC)C(OC)=C1 | CAS Common Chemistry |
| InChI | InChI=1S/C9H11NO3/c1-12-7-4-3-6(9(10)11)5-8(7)13-2/h3-5H,1-2H3,(H2,10,11) | CAS Common Chemistry |
| InChI Key | InChIKey=XNDZRGTVUVVHQT-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 93-94 °C | CAS Common Chemistry |
| Name | 3,4-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 |
