7-hydroxy-2,2-dimethyl-3,4-dihydro-2H-1-benzopyran-4-one

HCID 600902CAS 17771-33-4

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Grundinformationen

Standard-SMILES: CC1(C)CC(=O)c2ccc(O)cc2O1
InChIKey: PHEWNYMTGPOCOP-UHFFFAOYSA-N
Summenformel: C11H12O3
Durchschnittliche Molmasse: 192,21 g/mol
Monoisotopische Masse: 192,07864424

Namen und Bezeichner

Bevorzugter Name: 7-hydroxy-2,2-dimethyl-3,4-dihydro-2H-1-benzopyran-4-one
IUPAC: 7-hydroxy-2,2-dimethyl-3H-chromen-4-one
Englischer Name: 7-HYDROXY-2,2-DIMETHYL-CHROMAN-4-ONE
Summenformel: C11H12O3
Molmasse: 192.21

Namen und Synonyme

7-hydroxy-2,2-dimethyl-3,4-dihydro-2H-1-benzopyran-4-oneRefChem:546529853-968-917771-33-47-hydroxy-2,2-dimethylchroman-4-one7-Hydroxy-2,2-dimethyl-2,3-dihydro-4H-chromen-4-oneMFCD001002687-hydroxy-2,2-dimethyl-3H-chromen-4-one4H-1-Benzopyran-4-one, 2,3-dihydro-7-hydroxy-2,2-dimethyl-7-Hydroxy-2,2-dimethyl-chroman-4-oneCHEMBL14133787-hydroxy-2,2-dimethyl-4-chromanone

Weitere Namen anzeigen

2,2-Dimethyl-7-hydroxychroman-4-one2,3-Dihydro-7-hydroxy-2,2-dimethyl-4H-1-benzopyran-4-one2,2-Dimethyl-7-hydroxy-2,3-dihydro-4H-1-benzopyran-4-one

7-hydroxy-2,2-dimethyl-2,3-dihydro-4H-1-benzopyran-4-oneMLS000736338MEGxp0_001835orb3029904SCHEMBL1983108SCHEMBL6385719SCHEMBL30132496ACon1_002226

Datenbank-Bezeichner

CAS: 17771-33-4
PubChem CID: 600902
DTXSID: DTXSID20344978
ChEMBL: CHEMBL1413378
EC Number: 853-968-9
Nikkaji: J120.905A

Eigenschaften

Berechnete Struktureigenschaften

XLogP: 1,6
Polarare Oberfläche (TPSA): 46,5 Å²
H-Brücken-Donoren: 1
H-Brücken-Akzeptoren: 3
Frei drehbare Bindungen: 0
Schwere Atome: 14
Formalladung: 0
Komplexität: 247

Physikochemische Eigenschaften

Schmelzpunkt: 172 °C · 172 °C(Solv: ethanol (64-17-5))
Siedepunkt: 354.3 · 354.3±42.0 °C(Predicted)
Dichte: 1.196 · 1.196±0.06 g/cm3(Predicted)
pka: 7.75 · 7.75±0.40(Predicted)
Aggregatzustand: Solid
Farbe: Off-white to pink

Sicherheit und Regulatorisches

GHS-Klassifizierung

GHS Classification · 4 Einträge

Warning

H303+H333 (100%): May be harmful if swallowed or if inhaled [Warning Acute toxicity, oral; acute toxicity, inhalation]

P261, P264, P264+P265, P271, P280, P301+P317, P302+P352, P304+P317, 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)

The GHS information provided by 1 company from 1 notification to the ECHA C&L Inventory.