Grundinformationen
- Standard-SMILES
O=c1cc(-c2ccccc2)oc2ccccc12- InChIKey
VHBFFQKBGNRLFZ-UHFFFAOYSA-N- Summenformel
- C15H10O2
- Durchschnittliche Molmasse
- 222,24 g/mol
- Monoisotopische Masse
- 222,06807956
Überblick
Flavone is the simplest member of the class of flavones that consists of 4H-chromen-4-one bearing a phenyl substituent at position 2. It has a role as a metabolite and a nematicide.
Namen und Bezeichner
- Bevorzugter Name
- Flavone
- IUPAC
- 2-phenylchromen-4-one
- Lokaler Name
- Flavon
- Englischer Name
- FLAVONE
- Summenformel
- C15H10O2
- Molmasse
- 222.24
Namen und Synonyme
FLAVONE525-82-62-Phenyl-4H-chromen-4-one2-Phenylchromone2-Phenyl-4-chromoneAsmacoril2-Phenyl-4H-1-benzopyran-4-oneChromocorCromaril2-phenylchromen-4-onePhenylchromone2-Phenyl-4-benzopyron
Weitere Namen anzeigen
Wild chrysanthemum extractDA603494166III
Cromarile2-Phenyl-gamma-benzopyroneFlavon2-Phenylbenzopyran-4-one2-Phenyl-4H-benzopyran-4-oneDTXSID2022048NSC-190282-phenyl-1,4-benzopyrone
Datenbank-Bezeichner
- CAS
525-82-6- PubChem CID
- 10680
- DTXSID
DTXSID2022048- ChEMBL
CHEMBL275638- ChEBI
CHEBI:42491- UNII
- S2V45N7G3B
- EC Number
- 208-383-8
- Nikkaji
- J53.111A
Eigenschaften
Berechnete Struktureigenschaften
- XLogP
- 3,6
- Polarare Oberfläche (TPSA)
- 26,3 Ų
- H-Brücken-Donoren
- 0
- H-Brücken-Akzeptoren
- 2
- Frei drehbare Bindungen
- 1
- Schwere Atome
- 17
- Formalladung
- 0
- Komplexität
- 326
Experimentelle und physikochemische Eigenschaften
DrugsPharmaceuticals -> Listed in ZINC15
LipidsPolyketides [PK] -> Flavonoids [PK12] -> Flavones and Flavonols [PK1211]
SpringerMaterials PropertiesChemical shift
LogP
3.56
3.49
Melting Point100 °C
Physical DescriptionSolid
Collision Cross Section
146.5 Ų [M+H]+ [CCS Type: DT; Buffer gas: N2; Ionization: ESI+; Dataset: TOXCAST; Source Identifier: DTXSID2022048]
146.7 Ų [M+H]+ [CCS Type: DT; Method: single field calibrated with Agilent tune mix (Agilent)]
Physikochemische Eigenschaften
- Schmelzpunkt
- 94 · 94-97 °C (lit.)
- Siedepunkt
- 185 °C · 185 °C / 1mmHg
- Dichte
- 1.1404 · 1.1404 (rough estimate)
- Brechungsindex
- 1.66 · 1.6600 (estimate)
- storage temp.
- Sealed in dry,Room Temperature
- Löslichkeit
- 38.3 mg/mL · >38.3 mg/mL in EtOH; >52.3 mg/mL in DMSO
- Aggregatzustand
- Crystalline Powder
- Farbe
- White
- Wasserlöslichkeit
- Soluble in acetone (25 mg/ml), methanol, alcohol, and chloroform. Insoluble in water.
- Merck
- 14 · 14,4092
- BRN
- 157598 · 157598
- InChI
- InChI=1S/C15H10O2/c16-13-10-15(11-6-2-1-3-7-11)17-14-9-5-4-8-12(13)14/h1-10H
- InChIKey
- VHBFFQKBGNRLFZ-UHFFFAOYSA-N
- SMILES
- C1(C2=CC=CC=C2)OC2=CC=CC=C2C(=O)C=1
- LogP
- 3.56 · 3.560
- CAS Datenbank
- 525 · 525-82-6(CAS DataBase Reference)
- EPA chemische Informationen
- Flavone (525-82-6)
Sicherheit und Regulatorisches
GHS-Klassifizierung
GHS Classification
Warning
H315 (100%): 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 39 reports by companies from 2 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.
Gefahrenhinweise
Hazard Classes and CategoriesSkin Irrit. 2 (100%)
Toxikologische Informationen
Carcinogen ClassificationNo indication of carcinogenicity to humans (not listed by IARC).
Sicherheitsdaten
- wgk
- 2
- tsca
- TSCA listed
- hs_code
- 29329990
- RTECS-Nr.
- DJ3100630
- risk_code
- 36/37/38
- hazard_code
- Xi
- hazard_note
- Irritant
- safety_code
- 26-36
- Speicherklasse
- 11 - Combustible Solids
- Hazard Classifications
- Eye Irrit. 2Skin Irrit. 2STOT SE 3
Chemie und Industrie
Pharmakologische Informationen
Tissue LocationsFibroblasts
Cellular LocationsMembrane
Verwendung und Herstellung
UsesIn studies, quercetin is found to be the most active of the flavonoids, and many medicinal plants owe much of their activity to their high quercetin content.
General Manufacturing Information4H-1-Benzopyran-4-one, 2-phenyl-: INACTIVE
Anwendungen
VerwendenFlavone is a potentially useful biochemical for cytochrome P450 studies.
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Ergänzende Hinweise
DefinitionOne of a group of flavonoid plant pigments existing as colorless needles, that are insoluble in water and melting at 100C. It fluoresces violet in concentrated sulfuric acid. It can be synthesized. Treatment with alcoholic alkali yields flavanone. The fla
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