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Molecule
3,4-Dihydroxybenzamide
CAS: 54337-90-5 · C7H7NO3
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 54337-90-5
- Molecular Formula
- C7H7NO3
- Molecular Mass
- 153.14 g/mol
Identifiers
CAS Registry Number
54337-90-5
SMILES
N=C(O)c1ccc(O)c(O)c1
InChI Key
GNWREYFHYLIYJE-UHFFFAOYSA-N
InChI
InChI=1S/C7H7NO3/c8-7(11)4-1-2-5(9)6(10)3-4/h1-3,9-10H,(H2,8,11)
Names and Synonyms
- 3,4-Dihydroxybenzamide Systematic Name
- Benzamide, 3,4-dihydroxy- Synonym
- 3,4-Dihydroxybenzamide Synonym
- 4-Carbamoyl-1,2-benzenediol Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 153.14 g/mol | CAS Common Chemistry |
| 153.13699999999997 g/mol | RDKit | |
| 153.137 g/mol | RDKit | |
| Canonical SMILES | O=C(N)C1=CC=C(O)C(O)=C1 | CAS Common Chemistry |
| InChI | InChI=1S/C7H7NO3/c8-7(11)4-1-2-5(9)6(10)3-4/h1-3,9-10H,(H2,8,11) | CAS Common Chemistry |
| InChI Key | InChIKey=GNWREYFHYLIYJE-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 216-218 °C | CAS Common Chemistry |
| Name | 3,4-Dihydroxybenzamide | CAS Common Chemistry |
| Heavy Atom Count | 11 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| Hydrogen Bond Donors | 4 | RDKit |
| Rotatable Bonds | 1 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 84.54 Ų | RDKit |
| LogP | 0.9811699999999999 | RDKit |
| 0.9812 | RDKit | |
| Molar Refractivity | 39.22910000000002 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.0 | RDKit |
| Exact Mass | 153.042593084 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
9
8
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3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
140
120
100
80
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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.
External Resources
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MW = 153.14 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C7H7NO3.
