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3,4,5-Trihydroxybenzaldehyde
CAS: 13677-79-7 | C7H6O4
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
13677-79-7
Molecular Formula:
C7H6O4
Molecular Weight:
154.12099999999998 g/mol
Names and Synonyms:
3,4,5-Trihydroxybenzaldehyde
NSC 153692
Gallic aldehyde
3,4,5-Trihydroxybenzaldehyde
Gallaldehyde
Benzaldehyde, 3,4,5-trihydroxy-
Identifiers:
SMILES:
O=Cc1cc(O)c(O)c(O)c1
InChI:
InChI=1S/C7H6O4/c8-3-4-1-5(9)7(11)6(10)2-4/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 |
|---|---|---|---|
| Rotatable | Rotatable Bonds | 1 count | RDKit |
| Aromatic | Aromatic Ring Count | 1 count | RDKit |
| Topological | Topological Polar Surface Area | 77.76 Ų | RDKit |
| Physical Properties | LogP | 0.6158999999999999 | RDKit |
| molecular_mass | 154.12 g/mol | Legacy Database | |
| cas-canonical-smile | O=CC1=CC(O)=C(O)C(O)=C1 | Legacy Database | |
| cas-inchi | InChI=1S/C7H6O4/c8-3-4-1-5(9)7(11)6(10)2-4/h1-3,9-11H | Legacy Database | |
| cas-inchi-key | InChIKey=RGZHEOWNTDJLAQ-UHFFFAOYSA-N | Legacy Database | |
| cas-melting-point | 212 °C (decomp) | Legacy Database | |
| cas-name | 3,4,5-Trihydroxybenzaldehyde | Legacy Database | |
| Molar | Molar Refractivity | 36.82390000000001 | RDKit |
| Molecular | Molecular Weight | 154.12099999999998 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 |
