- InChI
- InChI=1S/C10H8O4/c1-13-9-4-6-2-3-10(12)14-8(6)5-7(9)11/h2-5,11H,1H3
- InChI Key
- RODXRVNMMDRFIK-UHFFFAOYSA-N
- Formula
- C10H8O4
- SMILES
- COc1cc2ccc(=O)oc2cc1O
- Molecular Weight1
- 192.17
- CAS
- 92-61-5
- Other Names
-
- 7-Hydroxy-6-methoxy-2H-1-benzopyran-2-one
- Coumarin, 7-hydroxy-6-methoxy-
- «beta»-Methylesculetin
- Chrysatropic acid
- Gelseminic acid
- Murrayetin
- Scopoletine
- Scopoletol
- 6-Methoxy-7-hydroxycoumarin
- 6-Methylesculetin
- 7-Hydroxy-6-methoxycoumarin
- 2H-1-Benzopyran-2-one, 7-hydroxy-6-methoxy-
- Escopoletin
- Esculetin 6-methyl ether
- 6-O-Methylesculetin
- Buxuletin
- NSC 405647
- 7-Hydroxy-6-methoxy-2H-chromen-2-one
- log10WS : Log10 of Water solubility in mol/l.
- logPoct/wat : Octanol/Water partition coefficient.
- McVol : McGowan's characteristic volume (ml/mol).
- Inp : Non-polar retention indices.
- 1: Molecular weight from the IUPAC atomic weights tables.
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Physical Properties
| Property | Value | Unit | Source |
|---|---|---|---|
| log10WS | -6.10 | Crippen Calculated Property | |
| logPoct/wat | 1.507 | Crippen Calculated Property | |
| McVol | 132.020 | ml/mol | McGowan Calculated Property |
| Inp | [1924.00; 1991.00] |
|
|
| Inp | 1991.00 | NIST | |
| Inp | 1924.00 | NIST | |
| Inp | 1974.00 | NIST | |
| Inp | 1991.00 | NIST | |
| Inp | 1974.00 | NIST |
Similar Compounds
Find more compounds similar to Scopoletin.
Sources
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