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Molecule
Diformylcresol
CAS: 7310-95-4 · C9H8O3
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 7310-95-4
- Molecular Formula
- C9H8O3
- Molecular Mass
- 164.16 g/mol
Identifiers
CAS Registry Number
7310-95-4
SMILES
Cc1cc(C=O)c(O)c(C=O)c1
InChI Key
ZBOUXALQDLLARY-UHFFFAOYSA-N
InChI
InChI=1S/C9H8O3/c1-6-2-7(4-10)9(12)8(3-6)5-11/h2-5,12H,1H3
Names and Synonyms
- Diformylcresol Synonym
- 1,3-Benzenedicarboxaldehyde, 2-hydroxy-5-methyl- Synonym
- Isophthalaldehyde, 2-hydroxy-5-methyl- Synonym
- 2-Hydroxy-5-methyl-1,3-benzenedicarboxaldehyde Synonym
- 5-Methyl-2-hydroxyisophthalaldehyde Synonym
- 2,6-Diformyl-4-methylphenol Synonym
- 3-Formyl-5-methylsalicylaldehyde Synonym
- 2-Hydroxy-5-methylisophthalaldehyde Synonym
- 2,6-Diformyl-p-cresol Synonym
- 2-Hydroxy-5-methylbenzene-1,3-dicarbaldehyde Synonym
- 4-Methyl-2,6-diformylphenol Synonym
- 2-Hydroxy-5-methylisophthaldehyde Synonym
- NSC 243727 Synonym
- 2-Hydroxy-5-methyl-1,3-benzenedicarboxyaldehyde Synonym
- 2,6-Diformyl-4-cresol Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 164.16 g/mol | CAS Common Chemistry |
| Wikipedia Url | https://en.wikipedia.org/wiki/Diformylcresol | CAS Common Chemistry |
| Canonical SMILES | O=CC=1C=C(C=C(C=O)C1O)C | CAS Common Chemistry |
| InChI | InChI=1S/C9H8O3/c1-6-2-7(4-10)9(12)8(3-6)5-11/h2-5,12H,1H3 | CAS Common Chemistry |
| InChI Key | InChIKey=ZBOUXALQDLLARY-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 113 °C | CAS Common Chemistry |
| Name | 2,6-Diformyl-4-methylphenol | CAS Common Chemistry |
| Heavy Atom Count | 12 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 2 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 54.37 Ų | RDKit |
| LogP | 1.3256199999999998 | RDKit |
| 1.3256 | RDKit | |
| Molar Refractivity | 43.618800000000014 cm³/mol | RDKit |
| Formal Charge | 0 | chempirical lib |
| Ring Count | 1 | RDKit |
| Fraction Csp3 | 0.1111 | RDKit |
| 0.11 | chempirical lib | |
| Exact Mass | 164.047344116 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
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200 ppm
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| 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.
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MW = 164.16 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C9H8O3.
