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3,4,5-Trihydroxybenzamide
CAS: 618-73-5 | C7H7NO4
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
618-73-5
Molecular Formula:
C7H7NO4
Molecular Mass:
169.14 g/mol
Names and Synonyms:
3,4,5-Trihydroxybenzamide
Benzamide, 3,4,5-trihydroxy-
Gallamide
3,4,5-Trihydroxybenzamide
3,4,5-Trihydroxybenzoic acid amide
Gallic acid amide
NSC 1124
Identifiers:
SMILES:
N=C(O)c1cc(O)c(O)c(O)c1
InChI:
InChI=1S/C7H7NO4/c8-7(12)3-1-4(9)6(11)5(10)2-3/h1-2,9-11H,(H2,8,12)
Key Properties
Melting Point
251-253 °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 | 169.14 g/mol | CAS Common Chemistry |
| 169.13599999999997 g/mol | RDKit | |
| 169.037507704 g/mol | RDKit | |
| Canonical SMILES | O=C(N)C1=CC(O)=C(O)C(O)=C1 | CAS Common Chemistry |
| InChI | InChI=1S/C7H7NO4/c8-7(12)3-1-4(9)6(11)5(10)2-3/h1-2,9-11H,(H2,8,12) | CAS Common Chemistry |
| InChI Key | InChIKey=RBQIPEJXQPQFJX-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 251-253 °C | CAS Common Chemistry |
| Name | 3,4,5-Trihydroxybenzamide | CAS Common Chemistry |
| Heavy Atom Count | 12 | RDKit |
| Hydrogen Bond Acceptors | 4 | RDKit |
| Hydrogen Bond Donors | 5 | RDKit |
| Rotatable Bonds | 1 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 104.77000000000001 Ų | RDKit |
| LogP | 0.6867699999999999 | RDKit |
| Molar Refractivity | 40.893900000000016 | RDKit |
