6-Hydroxy-1-indanone

HCID 7020659

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Grundinformationen

CAS: 62803-47-8
Standard-SMILES: O=C1CCc2ccc(O)cc21
InChIKey: MOANRQDXNNXOLW-UHFFFAOYSA-N
Summenformel: C9H8O2
Durchschnittliche Molmasse: 148,16 g/mol
Monoisotopische Masse: 148,0524295

Namen und Bezeichner

Bevorzugter Name: 6-Hydroxy-1-indanone
IUPAC: 6-hydroxy-2,3-dihydroinden-1-one
Englischer Name: 6-Hydroxy-1-indanone
Summenformel: C9H8O2
Molmasse: 148.16

Namen und Synonyme

6-Hydroxy-1-indanone62803-47-86-hydroxyindan-1-oneDTXSID80427271RefChem:543339DTXCID50378105613-084-46-Hydroxy-2,3-dihydro-1H-inden-1-one6-hydroxy-2,3-dihydroinden-1-oneMFCD005135306-hydroxyindanone1H-Inden-1-one, 2,3-dihydro-6-hydroxy-

Weitere Namen anzeigen

6-Hydroxy-1-Indenone6-Hydroxy-1-indanone>6-Hydroxyindan-1-one 98%6-HYDROXY-1-INDANONE 99%2,3-Dihydro-6-hydroxy-1H-inden-1-one6-Hydrocy-2,3-Dihydro-1H-Inden-1-One

CHEMBL5178477SCHEMBL288806-Hydroxy-1-indanone, 97%SCHEMBL5546838SCHEMBL6198766SCHEMBL30137886MOANRQDXNNXOLW-UHFFFAOYSA-NBDBM50591349

Datenbank-Bezeichner

CAS: 62803-47-8
PubChem CID: 7020659
DTXSID: DTXSID80427271
ChEMBL: CHEMBL5178477
EC Number: 613-084-4
Nikkaji: J741.162F

Eigenschaften

Berechnete Struktureigenschaften

XLogP: 1,3
Polarare Oberfläche (TPSA): 37,3 Å²
H-Brücken-Donoren: 1
H-Brücken-Akzeptoren: 2
Frei drehbare Bindungen: 0
Schwere Atome: 11
Formalladung: 0
Komplexität: 176

Physikochemische Eigenschaften

Schmelzpunkt: 154 · 154-158 °C (lit.)
Siedepunkt: 329 · 329.0±31.0 °C(Predicted)
Dichte: 1.305 · 1.305±0.06 g/cm3(Predicted)
storage temp.: Sealed in dry,Room Temperature
Löslichkeit: soluble in Methanol
Aggregatzustand: powder to crystal
pka: 9.45 · 9.45±0.20(Predicted)
Farbe: Light yellow to Amber to Dark green
InChI: 1S/C9H8O2/c10-7-3-1-6-2-4-9(11)8(6)5-7/h1,3,5,10H,2,4H2
InChIKey: MOANRQDXNNXOLW-UHFFFAOYSA-N
SMILES: Oc1ccc2CCC(=O)c2c1
CAS Datenbank: 62803 · 62803-47-8(CAS DataBase Reference)

Sicherheit und Regulatorisches

GHS-Klassifizierung

GHS Classification · 4 Einträge

Warning

H302 (97.7%): Harmful if swallowed [Warning Acute toxicity, oral]

P261, P264, P264+P265, P270, P272, P280, P301+P317, P302+P352, P305+P351+P338, P321, P330, P332+P317, P333+P317, P337+P317, P362+P364, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 43 reports by companies from 4 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

Gefahrenhinweise

Hazard Classes and CategoriesAcute Tox. 4 (97.7%)

Sicherheitsdaten

wgk: 2
hs_code: 29145090
risk_code: 22-36/38-43
hazard_code: Xn
safety_code: 26-36/37
Speicherklasse: 11 - Combustible Solids
Hazard Classifications: Acute Tox. 4 OralEye Irrit. 2Skin Irrit. 2Skin Sens. 1

Chemie und Industrie

Anwendungen · 1 Eintrag

Verwenden6-Hydroxy-1-indanone can be used in the synthesis of tetracyclic ketones intermediates during the total syntheses of (±)-frondosin C and (±)-8-epi-frondosin C. It can also be used in the synthesis of 1,4-dihydroindeno[1,2-c]pyrazoles, which can act like potent CHK-1 inhibitors, thereby inhibiting the growth of cancer cells.