7-Hydroxycumarin
Umbelliferone
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Grundinformationen
- CAS
93-35-6- Standard-SMILES
O=c1ccc2ccc(O)cc2o1- InChIKey
ORHBXUUXSCNDEV-UHFFFAOYSA-N- Summenformel
- C9H6O3
- Durchschnittliche Molmasse
- 162,14 g/mol
- Monoisotopische Masse
- 162,03169405
Überblick
Umbelliferone is a hydroxycoumarin that is coumarin substituted by a hydroxy group ay position 7. It has a role as a fluorescent probe, a plant metabolite and a food component.
Namen und Bezeichner
- Bevorzugter Name
- Umbelliferone
- IUPAC
- 7-hydroxychromen-2-one
- Lokaler Name
- 7-Hydroxycumarin
- Englischer Name
- 7-Hydroxycoumarin
- Summenformel
- C9H6O3
- Molmasse
- 162.14
Namen und Synonyme
Umbelliferone7-hydroxycoumarin93-35-67-Hydroxy-2H-chromen-2-oneSkimmetinHydranginSkimmetineHydrangineUmbelliferon2H-1-Benzopyran-2-one, 7-hydroxy-7-hydroxychromen-2-one60Z60NTL4G
Weitere Namen anzeigen
Z-LIGUSTILIDEDichrin A7-Hydroxy-2H-benzopyran-2-oneLIGUSTILIDE, Z-7 HC
DTXSID5052626NSC-19790CHEBI:27510RefChem:6336DTXCID9031199202-240-37-hydroxycoumarine7-Oxycoumarin
Datenbank-Bezeichner
- CAS
93-35-6- PubChem CID
- 5281426
- DTXSID
DTXSID5052626- ChEMBL
CHEMBL51628- ChEBI
CHEBI:27510- UNII
- 60Z60NTL4G
- EC Number
- 202-240-3
- Nikkaji
- J1.764.002J、J4.673F
Eigenschaften
Berechnete StruktureigenschaftenWird ergänzt
- XLogP
- 1,6
- Polarare Oberfläche (TPSA)
- 46,5 Ų
- H-Brücken-Donoren
- 1
- H-Brücken-Akzeptoren
- 3
- Frei drehbare Bindungen
- 0
- Schwere Atome
- 12
- Formalladung
- 0
- Komplexität
- 222
Experimentelle und physikochemische Eigenschaften
Chemical Classes
Dyes -> Coumarin Dyes
UV filter
SpringerMaterials PropertiesDiamagnetic susceptibility
Melting Point230 - 232 °C
Food Contact SubstancesFCS -> FDA Inventory of Food Contact Substances Listed in 21 CFR
Physical Description
Solid; [Merck Index] White or pale yellow powder; [Alfa Aesar MSDS]
Solid
Collision Cross Section
127.4 Ų [M-H]- [CCS Type: DT; Buffer gas: N2; Ionization: ESI-; Dataset: TOXCAST; Source Identifier: DTXSID5052626]
124.82 Ų [M+H]+ [CCS Type: TW; Method: calibrated with polyalanine and drug standards]
130.56 Ų [M-H]- [CCS Type: DT; Method: stepped-field]
153.5 Ų [M+Na]+
Physikochemische Eigenschaften
Sicherheit und Regulatorisches
Sicherheitsangaben dienen nur zur Orientierung und ersetzen weder das Sicherheitsdatenblatt (SDB) des Lieferanten noch geltende Vorschriften oder eine fachliche Bewertung.
GHS-Klassifizierung
GHS Classification
This chemical does not meet GHS hazard criteria for 1.2% (2 of 166) of reports.
Warning
H315 (98.8%): Causes skin irritation [Warning Skin corrosion/irritation]
P261, P264, P264+P265, P271, P280, P302+P352, P304+P340, P305+P351+P338, P319, P321, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)
Aggregated GHS information provided per 166 reports by companies from 9 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.
Gefahrenhinweise
Regulatory Information
Chemical: 2H-1-Benzopyran-2-one, 7-hydroxy-
2H-1-Benzopyran-2-one, 7-hydroxy-: Does not have an individual approval but may be used under an appropriate group standard
Hazards SummaryCauses liver effects, effects on plasma proteins, hypoglycemia, and changes in clotting factors in 45-day intermittent intraperitoneal studies of rats; [RTECS] An irritant; [Alfa Aesar MSDS] See Coumarin.
Hazard Classes and CategoriesSkin Irrit. 2 (98.8%)
Sicherheitsdaten
- wgk
- 3
- hs_code
- 29322980
- RTECS-Nr.
- GN6820000
- risk_code
- 36/37/38
- Toxizität
- LD50 intravenous in mouse: 450mg/kg
- hazard_code
- Xi
- safety_code
- 26-36
Chemie und Industrie
Pharmakologische Informationen
Metabolism/Metabolites7-Hydroxycoumarin is a known human metabolite of coumarin, 7-ethoxycoumarin, and 7-methoxycoumarin.
Cellular LocationsCytoplasm
Verwendung und Herstellung
Uses
Found in many plants; Used in sunscreens, as intracellular and pH sensitive fluorescent indicator, and blood-brain barrier probe; [Merck Index] Active metabolite of coumarin. [ChemIDplus]
Synthetic Polymer MALDI Matrix Compounds
Anwendungen
Verwenden7-Hydroxycoumarin is used as an intracellular pH sensitive fluorescent indicator & bloodbrain barrier probe. It is used as a sunscreen agent, and an optical brightener for textiles. It has also been used as a gain medium for dye lasers.
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