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Molecule
Scoparone
CAS: 120-08-1 · C11H10O4
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 120-08-1
- Molecular Formula
- C11H10O4
- Molecular Mass
- 206.20 g/mol
Identifiers
CAS Registry Number
120-08-1
SMILES
COc1cc2ccc(=O)oc2cc1OC
InChI Key
GUAFOGOEJLSQBT-UHFFFAOYSA-N
InChI
InChI=1S/C11H10O4/c1-13-9-5-7-3-4-11(12)15-8(7)6-10(9)14-2/h3-6H,1-2H3
Names and Synonyms
- Scoparone Common Name
- 2H-1-Benzopyran-2-one, 6,7-dimethoxy- Synonym
- Coumarin, 6,7-dimethoxy- Synonym
- 6,7-Dimethoxy-2H-1-benzopyran-2-one Synonym
- 6,7-Dimethoxycoumarin Synonym
- O-Methylisoscopoletin Synonym
- Scoparone Synonym
- Aesculetin dimethyl ether Synonym
- Escoparone Synonym
- Scoparon Synonym
- O,O-Dimethylesculetin Synonym
- Esculetin dimethyl ether Synonym
- Scopoletin methyl ether Synonym
- O-Methylscopoletin Synonym
- Scopoletin monomethyl ether Synonym
- Esculetin 6,7-dimethyl ether Synonym
- 6,7-Dimethylesculetin Synonym
- NRB 03190 Synonym
- 6,7-Dimethoxy-2H-chromen-2-one Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 206.20 g/mol | CAS Common Chemistry |
| 206.19699999999997 g/mol | RDKit | |
| 206.197 g/mol | RDKit | |
| Density | 1.25 g/cm³ | CAS Common Chemistry |
| 1.25 g/cm3 | CAS Common Chemistry | |
| Wikipedia Url | https://en.wikipedia.org/wiki/Scoparone | CAS Common Chemistry |
| Canonical SMILES | O=C1OC=2C=C(OC)C(OC)=CC2C=C1 | CAS Common Chemistry |
| InChI | InChI=1S/C11H10O4/c1-13-9-5-7-3-4-11(12)15-8(7)6-10(9)14-2/h3-6H,1-2H3 | CAS Common Chemistry |
| InChI Key | InChIKey=GUAFOGOEJLSQBT-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 145.5 °C | CAS Common Chemistry |
| Name | Scoparone | CAS Common Chemistry |
| Heavy Atom Count | 15 | RDKit |
| Hydrogen Bond Acceptors | 4 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 2 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 48.67 Ų | RDKit |
| 44.76 Ų | chempirical lib | |
| LogP | 1.8101999999999998 | RDKit |
| 1.8102 | RDKit | |
| Molar Refractivity | 55.58800000000002 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.1818 | RDKit |
| 0.18 | chempirical lib | |
| Exact Mass | 206.0579088 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
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.
External Resources
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MW = 206.20 g/mol; density = 1.250 g/mL. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C11H10O4.
