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3,5-Dihydroxybenzaldehyde
CAS: 26153-38-8 | C7H6O3
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
26153-38-8
Molecular Formula:
C7H6O3
Molecular Mass:
138.12 g/mol
Names and Synonyms:
3,5-Dihydroxybenzaldehyde
Benzaldehyde, 3,5-dihydroxy-
α-Resorcylaldehyde
3,5-Dihydroxybenzaldehyde
Identifiers:
SMILES:
O=Cc1cc(O)cc(O)c1
InChI:
InChI=1S/C7H6O3/c8-4-5-1-6(9)3-7(10)2-5/h1-4,9-10H
Key Properties
Melting Point
145-146 °C @ Solvent: Ligroine
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 | 138.12 g/mol | CAS Common Chemistry |
| 138.12199999999999 g/mol | RDKit | |
| 138.031694052 g/mol | RDKit | |
| 138.122 g/mol | RDKit | |
| Canonical SMILES | O=CC=1C=C(O)C=C(O)C1 | CAS Common Chemistry |
| InChI | InChI=1S/C7H6O3/c8-4-5-1-6(9)3-7(10)2-5/h1-4,9-10H | CAS Common Chemistry |
| InChI Key | InChIKey=HAQLHRYUDBKTJG-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 145-146 °C @ Solvent: Ligroine | CAS Common Chemistry |
| Name | 3,5-Dihydroxybenzaldehyde | CAS Common Chemistry |
| Heavy Atom Count | 10 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| Hydrogen Bond Donors | 2 | RDKit |
| Rotatable Bonds | 1 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 57.53 Ų | RDKit |
| LogP | 0.9102999999999999 | RDKit |
| 0.9103 | RDKit | |
| 0.49 | chempirical lib | |
| Molar Refractivity | 35.1591 | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.0 | RDKit |
Related Molecules
Other compounds with formula C7H6O3
