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2,4,6-Trihydroxybenzaldehyde
CAS: 487-70-7 | C7H6O4
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
487-70-7
Molecular Formula:
C7H6O4
Molecular Weight:
154.12099999999995 g/mol
Names and Synonyms:
2,4,6-Trihydroxybenzaldehyde
Benzaldehyde, 2,4,6-trihydroxy-
2,4,6-Trihydroxybenzaldehyde
Phloroglucinaldehyde
Formylphloroglucinol
NSC 38610
WLH 113
4,6-Dihydroxysalicylaldehyde
Identifiers:
SMILES:
O=Cc1c(O)cc(O)cc1O
InChI:
InChI=1S/C7H6O4/c8-3-5-6(10)1-4(9)2-7(5)11/h1-3,9-11H
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 |
|---|---|---|---|
| Physical Properties | molecular_mass | 154.12 g/mol | Legacy Database |
| cas-canonical-smile | O=CC=1C(O)=CC(O)=CC1O | Legacy Database | |
| cas-inchi | InChI=1S/C7H6O4/c8-3-5-6(10)1-4(9)2-7(5)11/h1-3,9-11H | Legacy Database | |
| cas-inchi-key | InChIKey=BTQAJGSMXCDDAJ-UHFFFAOYSA-N | Legacy Database | |
| cas-melting-point | 292-295 °C (decomp) | Legacy Database | |
| cas-name | 2,4,6-Trihydroxybenzaldehyde | Legacy Database | |
| LogP | 0.6158999999999997 | RDKit | |
| Molecular | Molecular Weight | 154.12099999999995 g/mol | RDKit |
| Exact | Exact Molecular Weight | 154.026608672 g/mol | RDKit |
| Heavy | Heavy Atom Count | 11 count | RDKit |
| Hydrogen | Hydrogen Bond Acceptors | 4 count | RDKit |
| Hydrogen Bond Donors | 3 count | RDKit | |
| Rotatable | Rotatable Bonds | 1 count | RDKit |
| Aromatic | Aromatic Ring Count | 1 count | RDKit |
| Topological | Topological Polar Surface Area | 77.76 Ų | RDKit |
| Molar | Molar Refractivity | 36.82390000000001 | RDKit |
