6-Hydroxy-3-coumaranone

HCID 235717CAS 6272-26-0

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Grundinformationen

Standard-SMILES: O=C1COc2cc(O)ccc21
InChIKey: GBDMODVZBPFQKI-UHFFFAOYSA-N
Summenformel: C8H6O3
Durchschnittliche Molmasse: 150,13 g/mol
Monoisotopische Masse: 150,03169405

Namen und Bezeichner

Bevorzugter Name: 6-Hydroxy-3-coumaranone
IUPAC: 6-hydroxy-1-benzofuran-3-one
Englischer Name: 6-Hydroxy-2,3-dihydrobenzo[b]furan-3-one
Summenformel: C8H6O3
Molmasse: 150.13

Namen und Synonyme

6-Hydroxy-3-coumaranoneRefChem:543387629-589-86272-26-06-hydroxybenzofuran-3(2H)-one6-HYDROXY-2H-BENZOFURAN-3-ONE6-Hydroxy-2,3-dihydrobenzo[b]furan-3-one6-Hydroxy-1-benzofuran-3(2H)-one6-Hydroxybenzofuran-3-oneMFCD000681746-hydroxy-1-benzofuran-3-one6-hydroxy-2,3-dihydro-1-benzofuran-3-one

Weitere Namen anzeigen

SKL213AKOS BBS-000012986-Hydroxy-3-coumaranone 97%6-Hydroxy-3-coumaranone >6-HYDROXY-2H-BENZOFURAN-3-ONE6-Hydroxy-3(2H)-benzofuranone3(2H)-Benzofuranone, 6-hydroxy-

MLS002608034CHEMBL19018076-Hydroxy-2-hydrobenzo[b]furan-3-one6-hydroxy-2,3-dihydrobenzofuran-3-oneKY5886-hydroxycoumaran-3-one6-hydroxy-benzofuran-3-oneSCHEMBL563933

Datenbank-Bezeichner

CAS: 6272-26-0
PubChem CID: 235717
DTXSID: DTXSID50284479
ChEMBL: CHEMBL1901807
EC Number: 629-589-8
Nikkaji: J1.230.215K

Eigenschaften

Berechnete Struktureigenschaften

XLogP: 1,1
Polarare Oberfläche (TPSA): 46,5 Å²
H-Brücken-Donoren: 1
H-Brücken-Akzeptoren: 3
Frei drehbare Bindungen: 0
Schwere Atome: 11
Formalladung: 0
Komplexität: 178

Physikochemische Eigenschaften

Schmelzpunkt: 242 · 242-246 °C (dec.) (lit.)
Siedepunkt: 369.3 · 369.3±42.0 °C(Predicted)
Dichte: 1.436 · 1.436±0.06 g/cm3(Predicted)
storage temp.: Sealed in dry,Room Temperature
Aggregatzustand: powder to crystal
pka: 7.63 · 7.63±0.20(Predicted)
Farbe: Light yellow to Yellow to Orange
Wasserlöslichkeit: Slightly soluble in water.
BRN: 121444 · 121444
InChI: InChI=1S/C8H6O3/c9-5-1-2-6-7(10)4-11-8(6)3-5/h1-3,9H,4H2
InChIKey: GBDMODVZBPFQKI-UHFFFAOYSA-N
SMILES: O1C2=CC(O)=CC=C2C(=O)C1
CAS Datenbank: 6272 · 6272-26-0(CAS DataBase Reference)

Sicherheit und Regulatorisches

GHS-Klassifizierung

GHS Classification · 4 Einträge

Warning

H302 (87%): Harmful if swallowed [Warning Acute toxicity, oral]

P261, P264, P264+P265, P270, P271, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, P319, P321, P330, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 46 reports by companies from 5 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.