1,4-Dioxaspiro[4.5]decane-8-carbonitrile

HCID 11116433CAS 69947-09-7

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Grundinformationen

Standard-SMILES: N#CC1CCC2(CC1)OCCO2
InChIKey: WZWQNWWFCHNJON-UHFFFAOYSA-N
Summenformel: C9H13NO2
Durchschnittliche Molmasse: 167,2 g/mol
Monoisotopische Masse: 167,09462866

Namen und Bezeichner

Bevorzugter Name: 1,4-Dioxaspiro[4.5]decane-8-carbonitrile
IUPAC: 1,4-dioxaspiro[4.5]decane-8-carbonitrile
Englischer Name: 4-CYANOCYCLOHEXANONE CYCLIC ETHYLENE ACETAL
Summenformel: C9H13NO2
Molmasse: 167.21

Namen und Synonyme

1,4-dioxaspiro[4.5]decane-8-carbonitrile69947-09-71,4-Dioxaspiro(4.5)Decane-8-CarbonitrileDTXSID30455721RefChem:220785DTXCID20406540830-024-44-Cyanocyclohexanone Ethylene Acetal4-CYANOCYCLOHEXANONE CYCLIC ETHYLENE ACETALMFCD090378798-Cyano-1,4-dioxaspiro[4.5]decane4-CYANOCYCLOHEXANONECYCLICETHYLENEACETAL

Weitere Namen anzeigen

1057371,4-Dioxaspiro[4.5]decan-8-carbonitrile1,4- dioxane [4.5] decan -8- carbonitrile1,4-Dioxaspiro[4.5]Decane-8-Carbonitrile(WXC03407)1,4-Dioxaspiro[4.5]decane-8-carbonitrile (9CI, ACI)

AKOS015919976SY0064111,4-dioxaspiro[4,5]decane-8-carbonitrile1,4-Dioxa-spiro[4,5]decane-8-carbonitrileBCP258051,4-Dioxa-spiro[4.5]decane-8-carbonitrileSCHEMBL439945WZWQNWWFCHNJON-UHFFFAOYSA-N

Datenbank-Bezeichner

CAS: 69947-09-7
PubChem CID: 11116433
DTXSID: DTXSID30455721
EC Number: 830-024-4
Nikkaji: J3.637.983I

Eigenschaften

Berechnete Struktureigenschaften

XLogP: 0,6
Polarare Oberfläche (TPSA): 42,3 Å²
H-Brücken-Donoren: 0
H-Brücken-Akzeptoren: 3
Frei drehbare Bindungen: 0
Schwere Atome: 12
Formalladung: 0
Komplexität: 202

Physikochemische Eigenschaften

Siedepunkt: 308 ℃ · 308℃
Dichte: 1.13 · 1.13
Flammpunkt: 128 ℃ · 128℃
storage temp.: 2 · 2-8°C
InChI: InChI=1S/C9H13NO2/c10-7-8-1-3-9(4-2-8)11-5-6-12-9/h8H,1-6H2
InChIKey: WZWQNWWFCHNJON-UHFFFAOYSA-N
SMILES: O1C2(CCC(C#N)CC2)OCC1

Sicherheit und Regulatorisches

GHS-Klassifizierung

GHS Classification · 4 Einträge

Warning

H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral]

P261, P264, P264+P265, P270, P271, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, P317, P319, P321, P330, 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.

Gefahrenhinweise

Hazard Classes and CategoriesAcute Tox. 4 (100%)

Sicherheitsdaten

ridadr: UN3276
hs_code: 2932990090
hazard_class: 6.1

Chemie und Industrie

Anwendungen · 1 Eintrag

Verwenden4-Cyanocyclohexanone Cyclic Ethylene Acetal is used to prepare 1,2-dihydroquinolin-2-one and 1,2-dihydroquinoxalin-2-one derivatives as antibacterial agents. It is also used in the synthesis of heterocyclic sulfonamides as oral GlyT1 inhibitors.