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3,4,5-Trimethoxybenzamide
CAS: 3086-62-2 | C10H13NO4
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
3086-62-2
Molecular Formula:
C10H13NO4
Molecular Mass:
211.22 g/mol
Names and Synonyms:
3,4,5-Trimethoxybenzamide
Benzamide, 3,4,5-trimethoxy-
3,4,5-Trimethoxybenzamide
NSC 16947
Identifiers:
SMILES:
COc1cc(C(=N)O)cc(OC)c1OC
InChI:
InChI=1S/C10H13NO4/c1-13-7-4-6(10(11)12)5-8(14-2)9(7)15-3/h4-5H,1-3H3,(H2,11,12)
Key Properties
Melting Point
175-177 °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 | 211.22 g/mol | CAS Common Chemistry |
| 211.21699999999996 g/mol | RDKit | |
| 211.084457896 g/mol | RDKit | |
| Canonical SMILES | O=C(N)C1=CC(OC)=C(OC)C(OC)=C1 | CAS Common Chemistry |
| InChI | InChI=1S/C10H13NO4/c1-13-7-4-6(10(11)12)5-8(14-2)9(7)15-3/h4-5H,1-3H3,(H2,11,12) | CAS Common Chemistry |
| InChI Key | InChIKey=GGNMTJKRHHLJHH-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 175-177 °C | CAS Common Chemistry |
| Name | 3,4,5-Trimethoxybenzamide | CAS Common Chemistry |
| Heavy Atom Count | 15 | RDKit |
| Hydrogen Bond Acceptors | 4 | RDKit |
| Hydrogen Bond Donors | 2 | RDKit |
| Rotatable Bonds | 4 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 71.77000000000001 Ų | RDKit |
| LogP | 1.59577 | RDKit |
| Molar Refractivity | 55.55550000000002 | RDKit |
