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Molecule
2,4,6-Trihydroxybenzaldehyde
CAS: 487-70-7 · C7H6O4
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 487-70-7
- Molecular Formula
- C7H6O4
- Molecular Mass
- 154.12 g/mol
Identifiers
CAS Registry Number
487-70-7
SMILES
O=Cc1c(O)cc(O)cc1O
InChI Key
BTQAJGSMXCDDAJ-UHFFFAOYSA-N
InChI
InChI=1S/C7H6O4/c8-3-5-6(10)1-4(9)2-7(5)11/h1-3,9-11H
Names and Synonyms
- 2,4,6-Trihydroxybenzaldehyde Synonym
- Benzaldehyde, 2,4,6-trihydroxy- Synonym
- 2,4,6-Trihydroxybenzaldehyde Synonym
- Phloroglucinaldehyde Synonym
- Formylphloroglucinol Synonym
- NSC 38610 Synonym
- WLH 113 Synonym
- 4,6-Dihydroxysalicylaldehyde Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 154.12 g/mol | CAS Common Chemistry |
| 154.12099999999995 g/mol | RDKit | |
| 154.121 g/mol | RDKit | |
| Canonical SMILES | O=CC=1C(O)=CC(O)=CC1O | CAS Common Chemistry |
| InChI | InChI=1S/C7H6O4/c8-3-5-6(10)1-4(9)2-7(5)11/h1-3,9-11H | CAS Common Chemistry |
| InChI Key | InChIKey=BTQAJGSMXCDDAJ-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 292-295 °C (decomp) | CAS Common Chemistry |
| Name | 2,4,6-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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| Shift (ppm) | Multiplicity | Integration | Assignment |
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200 ppm
180
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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.
