92-61-5
Product Name:
Scopoletin
Formula:
C10H8O4
Synonyms:
7-Hydroxy-6-methoxy-2H-1-benzopyran-2-one;7-Hydroxy-6-methoxycoumarin;Chrysatropic acid;Gelseminic acid;6-Methylesculetin
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CHEMICAL AND PHYSICAL PROPERTIES
| Physical Description | Solid; [Merck Index] Tan powder; [Acros Organics MSDS] |
|---|---|
| Melting Point | 204 °C |
| Collision Cross Section | 133.6 Ų [M+H]+ [CCS Type: TW, Method: calibrated with polyalanine and drug standards] |
| Kovats Retention Index | 1924 |
| Chemical Classes | Biological Agents -> Plant Toxins |
SAFETY INFORMATION
| Signal word | Warning |
|---|---|
| Pictogram(s) |
 Exclamation Mark Irritant GHS07 |
| GHS Hazard Statements |
H315:Skin corrosion/irritation H319:Serious eye damage/eye irritation H335:Specific target organ toxicity, single exposure;Respiratory tract irritation |
| Precautionary Statement Codes |
P305+P351+P338:IF IN EYES: Rinse cautiously with water for several minutes. Remove contact lenses, if present and easy to do. Continuerinsing. |
COMPUTED DESCRIPTORS
| Molecular Weight | 192.17 g/mol |
|---|---|
| XLogP3 | 1.5 |
| Hydrogen Bond Donor Count | 1 |
| Hydrogen Bond Acceptor Count | 4 |
| Rotatable Bond Count | 1 |
| Exact Mass | 192.04225873 g/mol |
| Monoisotopic Mass | 192.04225873 g/mol |
| Topological Polar Surface Area | 55.8 Ų |
| Heavy Atom Count | 14 |
| Formal Charge | 0 |
| Complexity | 261 |
| Isotope Atom Count | 0 |
| Defined Atom Stereocenter Count | 0 |
| Undefined Atom Stereocenter Count | 0 |
| Defined Bond Stereocenter Count | 0 |
| Undefined Bond Stereocenter Count | 0 |
| Covalently-Bonded Unit Count | 1 |
| Compound Is Canonicalized | Yes |
PRODUCT INTRODUCTION
description
Scopoletin is a hydroxycoumarin that is umbelliferone bearing a methoxy substituent at position 6. It has a role as a plant growth regulator and a plant metabolite. It is functionally related to an umbelliferone.
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