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Molecule
2,4,5-Trihydroxybenzaldehyde
CAS: 35094-87-2 · C7H6O4
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 35094-87-2
- Molecular Formula
- C7H6O4
- Molecular Mass
- 154.12 g/mol
Identifiers
CAS Registry Number
35094-87-2
SMILES
O=Cc1cc(O)c(O)cc1O
InChI Key
WNCNWLVQSHZVKV-UHFFFAOYSA-N
InChI
InChI=1S/C7H6O4/c8-3-4-1-6(10)7(11)2-5(4)9/h1-3,9-11H
Names and Synonyms
- 2,4,5-Trihydroxybenzaldehyde Synonym
- Benzaldehyde, 2,4,5-trihydroxy- Synonym
- 2,4,5-Trihydroxybenzaldehyde Synonym
- 4,5-Dihydroxysalicylaldehyde Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 154.12 g/mol | CAS Common Chemistry |
| 154.12099999999998 g/mol | RDKit | |
| 154.121 g/mol | RDKit | |
| Canonical SMILES | O=CC1=CC(O)=C(O)C=C1O | CAS Common Chemistry |
| InChI | InChI=1S/C7H6O4/c8-3-4-1-6(10)7(11)2-5(4)9/h1-3,9-11H | CAS Common Chemistry |
| InChI Key | InChIKey=WNCNWLVQSHZVKV-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 229-230 °C | CAS Common Chemistry |
| Name | 2,4,5-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 |
| 0.6159 | RDKit | |
| Molar Refractivity | 36.82390000000001 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.0 | RDKit |
| Exact Mass | 154.026608672 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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1
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| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
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20
0 ppm
| Shift (ppm) | DEPT | Assignment |
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Note: These NMR spectra are predicted computationally and may differ from experimental data. Predictions are based on chemical environment analysis.
External Resources
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MW = 154.12 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C7H6O4.
