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

Inquiry

CHEMICAL AND PHYSICAL PROPERTIES SAFETY INFORMATION COMPUTED DESCRIPTORS PRODUCT INTRODUCTION RELATED SUPPLIERS

CHEMICAL AND PHYSICAL PROPERTIES

Physical Description	Solid; [Merck Index] Tan powder; [Acros Organics MSDS]
Melting Point	204 °C
Collision Cross Section	133.6 Å² [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 Å²
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.