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Molecule
6,7,8-Trimethoxycoumarin
CAS: 6035-49-0 · C12H12O5
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 6035-49-0
- Molecular Formula
- C12H12O5
- Molecular Mass
- 236.22 g/mol
Identifiers
CAS Registry Number
6035-49-0
SMILES
COc1cc2ccc(=O)oc2c(OC)c1OC
InChI Key
RAYQKHLZHPFYEJ-UHFFFAOYSA-N
InChI
InChI=1S/C12H12O5/c1-14-8-6-7-4-5-9(13)17-10(7)12(16-3)11(8)15-2/h4-6H,1-3H3
Names and Synonyms
- 6,7,8-Trimethoxycoumarin Synonym
- 2H-1-Benzopyran-2-one, 6,7,8-trimethoxy- Synonym
- Coumarin, 6,7,8-trimethoxy- Synonym
- 6,7,8-Trimethoxy-2H-1-benzopyran-2-one Synonym
- Fraxetin dimethyl ether Synonym
- 6,7,8-Trimethoxycoumarin Synonym
- 7,8,9-Trimethoxycoumarin Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 236.22 g/mol | CAS Common Chemistry |
| 236.22299999999996 g/mol | RDKit | |
| 236.223 g/mol | RDKit | |
| Canonical SMILES | O=C1OC=2C(OC)=C(OC)C(OC)=CC2C=C1 | CAS Common Chemistry |
| InChI | InChI=1S/C12H12O5/c1-14-8-6-7-4-5-9(13)17-10(7)12(16-3)11(8)15-2/h4-6H,1-3H3 | CAS Common Chemistry |
| InChI Key | InChIKey=RAYQKHLZHPFYEJ-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 104-105 °C | CAS Common Chemistry |
| Name | 6,7,8-Trimethoxycoumarin | CAS Common Chemistry |
| Heavy Atom Count | 17 | RDKit |
| Hydrogen Bond Acceptors | 5 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 3 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 57.900000000000006 Ų | RDKit |
| 57.9 Ų | RDKit | |
| 53.99 Ų | chempirical lib | |
| LogP | 1.8188 | RDKit |
| Molar Refractivity | 62.14000000000003 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.25 | RDKit |
| Exact Mass | 236.068473484 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.
External Resources
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MW = 236.22 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C12H12O5.
