7-Hydroxy-2-phenyl-4-benzopyron

7-Hydroxyflavone

HCID 5281894CAS 6665-86-7

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Grundinformationen

Standard-SMILES: O=c1cc(-c2ccccc2)oc2cc(O)ccc12
InChIKey: MQGPSCMMNJKMHQ-UHFFFAOYSA-N
Summenformel: C15H10O3
Durchschnittliche Molmasse: 238,24 g/mol
Monoisotopische Masse: 238,06299418

Namen und Bezeichner

Bevorzugter Name: 7-Hydroxyflavone
IUPAC: 7-hydroxy-2-phenylchromen-4-one
Lokaler Name: 7-Hydroxy-2-phenyl-4-benzopyron
Englischer Name: 7-Hydroxyflavone
Summenformel: C15H10O3
Molmasse: 238.24

Namen und Synonyme

7-Hydroxyflavone6665-86-77-Hydroxy-2-phenyl-4H-chromen-4-one7-hydroxy-2-phenylchromen-4-one4H-1-Benzopyran-4-one, 7-hydroxy-2-phenyl-7-Hydroxy-2-phenyl-4-benzopyrone7-Hydroxy-2-phenyl-chromen-4-oneNSC-942587-hydroxy flavoneCHEBI:2268ZE72458E4LDTXSID3022328

Weitere Namen anzeigen

NSC 942587-hydroxyone4]cycloocta[113-tetramethoxy-67-dimethylbenzo[3HYDROXYFLAVONE, 7-7-Hydroxyflavone>TIMTEC-BB SBB0059217-Hydroxyflavone,98%

RefChem:546585DTXCID602328229-705-32-Phenyl-chromen-4-oneFlavone, 7-hydroxy-MFCD000068354H-1-Benzopyran-4-one, 7-hydroxy-7-Hydroxy-2-phenyl-4H-1-benzopyran-4-one

Datenbank-Bezeichner

CAS: 6665-86-7
PubChem CID: 5281894
DTXSID: DTXSID3022328
ChEMBL: CHEMBL276915
ChEBI: CHEBI:2268
UNII: ZE72458E4L
EC Number: 229-705-3
Nikkaji: J3.305.341J、J46.306J

Eigenschaften

Berechnete Struktureigenschaften

XLogP: 3,6
Polarare Oberfläche (TPSA): 46,5 Å²
H-Brücken-Donoren: 1
H-Brücken-Akzeptoren: 3
Frei drehbare Bindungen: 1
Schwere Atome: 18
Formalladung: 0
Komplexität: 355

Experimentelle und physikochemische Eigenschaften

Collision Cross Section · 2 Einträge

170.42 Å² [M+Na]+ [CCS Type: TW; Method: calibrated with polyalanine and drug standards]；148.23 Å² [M+H]+ [CCS Type: TW; Method: calibrated with polyalanine and drug standards]；144.98 Å² [M+H-H2O]+ [CCS Type: TW; Method: calibrated with polyalanine and drug standards]

148.9 Å² [M+H]+ [CCS Type: TW; Method: calibrated with polyalanine and drug standards]

Physikochemische Eigenschaften

Schmelzpunkt: 245 · 245-247 °C (lit.)
Siedepunkt: 320.83 °C · 320.83°C (rough estimate)
Dichte: 1.34 · 1.340±0.06 g/cm3 (20 ºC 760 Torr)
Brechungsindex: 1.574 · 1.5740 (estimate)
Wasserlöslichkeit: Insoluble in water
Löslichkeit: Soluble in Chloroform,Dichloromethane,Ethyl Acetate,DMSO,Acetone,etc.
Aggregatzustand: powder to crystal
pka: 7.02 · 7.02±0.40(Predicted)
Farbe: White to Light yellow
BRN: 194089 · 194089
InChI: 1S/C15H10O3/c16-11-6-7-12-13(17)9-14(18-15(12)8-11)10-4-2-1-3-5-10/h1-9,16H
InChIKey: MQGPSCMMNJKMHQ-UHFFFAOYSA-N
SMILES: Oc1ccc2C(=O)C=C(Oc2c1)c3ccccc3
LogP: 3.62 · 3.620
CAS Datenbank: 6665 · 6665-86-7(CAS DataBase Reference)

Sicherheit und Regulatorisches

GHS-Klassifizierung

GHS Classification · 5 Einträge

Warning

H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]；H319 (100%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]；H335 (97.7%): May cause respiratory irritation [Warning Specific target organ toxicity, single exposure; Respiratory tract 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 44 reports by companies from 4 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.；Information may vary between notifications depending on impurities, additives, and other factors. The percentage value in parenthesis indicates the notified classification ratio from companies that provide hazard codes. Only hazard codes with percentage values above 10% are shown. For more detailed information, please visit ECHA C&L website.

Gefahrenhinweise

Hazard Classes and CategoriesSkin Irrit. 2 (100%)；Eye Irrit. 2 (100%)；STOT SE 3 (97.7%)

Sicherheitsdaten

wgk: 3
hs_code: 29329990
risk_code: 36/37/38
hazard_code: Xi
hazard_note: Irritant
safety_code: 26-37/39
Speicherklasse: 11 - Combustible Solids
Hazard Classifications: Eye Irrit. 2Skin Irrit. 2STOT SE 3

Chemie und Industrie

Pharmakologische Informationen

Metabolism/Metabolites7-Hydroxyflavone has known human metabolites that include (2S,3S,4S,5R)-3,4,5-trihydroxy-6-(4-oxo-2-phenylchromen-7-yl)oxyoxane-2-carboxylic acid.