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2,3,4-Trihydroxybenzaldehyde
CAS: 2144-08-3 | C7H6O4
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
2144-08-3
Molecular Formula:
C7H6O4
Molecular Mass:
154.12 g/mol
Names and Synonyms:
2,3,4-Trihydroxybenzaldehyde
Benzaldehyde, 2,3,4-trihydroxy-
2,3,4-Trihydroxybenzaldehyde
3,4-Dihydroxysalicylaldehyde
NSC 22595
2,3,4-Trihydroxybenzaldeyde
Identifiers:
SMILES:
O=Cc1ccc(O)c(O)c1O
InChI:
InChI=1S/C7H6O4/c8-3-4-1-2-5(9)7(11)6(4)10/h1-3,9-11H
Key Properties
Melting Point
158 °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 | 154.12 g/mol | CAS Common Chemistry |
| 154.12099999999998 g/mol | RDKit | |
| 154.026608672 g/mol | RDKit | |
| Canonical SMILES | O=CC1=CC=C(O)C(O)=C1O | CAS Common Chemistry |
| InChI | InChI=1S/C7H6O4/c8-3-4-1-2-5(9)7(11)6(4)10/h1-3,9-11H | CAS Common Chemistry |
| InChI Key | InChIKey=CRPNQSVBEWWHIJ-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 158 °C | CAS Common Chemistry |
| Name | 2,3,4-Trihydroxybenzaldehyde | CAS Common Chemistry |
| Heavy Atom Count | 11 | RDKit |
| Hydrogen Bond Acceptors | 4 | RDKit |
| Hydrogen Bond Donors | 3 | RDKit |
| Rotatable Bonds | 1 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 77.76 Ų | RDKit |
| LogP | 0.6158999999999997 | RDKit |
| Molar Refractivity | 36.8239 | RDKit |
