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Molecule
3,4,5-Trihydroxybenzamide
CAS: 618-73-5 · C7H7NO4
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 618-73-5
- Molecular Formula
- C7H7NO4
- Molecular Mass
- 169.14 g/mol
Identifiers
CAS Registry Number
618-73-5
SMILES
N=C(O)c1cc(O)c(O)c(O)c1
InChI Key
RBQIPEJXQPQFJX-UHFFFAOYSA-N
InChI
InChI=1S/C7H7NO4/c8-7(12)3-1-4(9)6(11)5(10)2-3/h1-2,9-11H,(H2,8,12)
Names and Synonyms
- 3,4,5-Trihydroxybenzamide Synonym
- Benzamide, 3,4,5-trihydroxy- Synonym
- Gallamide Synonym
- 3,4,5-Trihydroxybenzamide Synonym
- 3,4,5-Trihydroxybenzoic acid amide Synonym
- Gallic acid amide Synonym
- NSC 1124 Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 169.14 g/mol | CAS Common Chemistry |
| 169.13599999999997 g/mol | RDKit | |
| 169.136 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 |
| 104.77 Ų | RDKit | |
| LogP | 0.6867699999999999 | RDKit |
| 0.6868 | RDKit | |
| Molar Refractivity | 40.893900000000016 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.0 | RDKit |
| Exact Mass | 169.037507704 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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1
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| Shift (ppm) | Multiplicity | Integration | Assignment |
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200 ppm
180
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140
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0 ppm
| Shift (ppm) | DEPT | Assignment |
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Note: These NMR spectra are predicted computationally and may differ from experimental data. Predictions are based on chemical environment analysis.
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MW = 169.14 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C7H7NO4.
