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3,4-Dihydroxybenzamide
CAS: 54337-90-5 | C7H7NO3
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
54337-90-5
Molecular Formula:
C7H7NO3
Molecular Weight:
153.13699999999997 g/mol
Names and Synonyms:
3,4-Dihydroxybenzamide
4-Carbamoyl-1,2-benzenediol
3,4-Dihydroxybenzamide
Benzamide, 3,4-dihydroxy-
Identifiers:
SMILES:
N=C(O)c1ccc(O)c(O)c1
InChI:
InChI=1S/C7H7NO3/c8-7(11)4-1-2-5(9)6(10)3-4/h1-3,9-10H,(H2,8,11)
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
| Category | Property | Value | Source |
|---|---|---|---|
| Molecular | Molecular Weight | 153.13699999999997 g/mol | RDKit |
| Exact | Exact Molecular Weight | 153.042593084 g/mol | RDKit |
| Heavy | Heavy Atom Count | 11 count | RDKit |
| Hydrogen | Hydrogen Bond Acceptors | 3 count | RDKit |
| Hydrogen Bond Donors | 4 count | RDKit | |
| Rotatable | Rotatable Bonds | 1 count | RDKit |
| Aromatic | Aromatic Ring Count | 1 count | RDKit |
| Topological | Topological Polar Surface Area | 84.54 Ų | RDKit |
| Physical Properties | LogP | 0.9811699999999999 | RDKit |
| molecular_mass | 153.14 g/mol | Legacy Database | |
| cas-canonical-smile | O=C(N)C1=CC=C(O)C(O)=C1 | Legacy Database | |
| cas-inchi | InChI=1S/C7H7NO3/c8-7(11)4-1-2-5(9)6(10)3-4/h1-3,9-10H,(H2,8,11) | Legacy Database | |
| cas-inchi-key | InChIKey=GNWREYFHYLIYJE-UHFFFAOYSA-N | Legacy Database | |
| cas-melting-point | 216-218 °C | Legacy Database | |
| cas-name | 3,4-Dihydroxybenzamide | Legacy Database | |
| Molar | Molar Refractivity | 39.22910000000002 | RDKit |
