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2,4-Dihydroxybenzaldehyde
CAS: 95-01-2 | C7H6O3
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
95-01-2
Molecular Formula:
C7H6O3
Molecular Mass:
138.12 g/mol
Names and Synonyms:
2,4-Dihydroxybenzaldehyde
Benzaldehyde, 2,4-dihydroxy-
β-Resorcylaldehyde
2,4-Dihydroxybenzaldehyde
2,4-Dihydroxybenzenecarbonal
β-Resorcylic aldehyde
4-Hydroxysalicylaldehyde
β-Resorcaldehyde
β-Resorcinaldehyde
4-Formylresorcinol
6-Formylresorcinol
NC 012
2,4-Dihydroxysalicylaldehyde
NSC 8690
2,4-Dihydroxybezaldehyde
4-Formylbenzene-1,3-diol
Identifiers:
SMILES:
O=Cc1ccc(O)cc1O
InChI:
InChI=1S/C7H6O3/c8-4-5-1-2-6(9)3-7(5)10/h1-4,9-10H
Key Properties
Boiling Point
85-90 °C @ Press: 0.03 Torr
CAS Common Chemistry
Melting Point
135 °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 | 138.12 g/mol | CAS Common Chemistry |
| 138.12199999999999 g/mol | RDKit | |
| 138.031694052 g/mol | RDKit | |
| Boiling Point | 85-90 °C @ Press: 0.03 Torr | CAS Common Chemistry |
| Canonical SMILES | O=CC1=CC=C(O)C=C1O | CAS Common Chemistry |
| InChI | InChI=1S/C7H6O3/c8-4-5-1-2-6(9)3-7(5)10/h1-4,9-10H | CAS Common Chemistry |
| InChI Key | InChIKey=IUNJCFABHJZSKB-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 135 °C | CAS Common Chemistry |
| Name | 2,4-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 | 0.9102999999999997 | RDKit |
| Molar Refractivity | 35.1591 | RDKit |
