5-Chloro-2-adamantanone

HCID 334400

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Grundinformationen

CAS: 20098-17-3
Standard-SMILES: O=C1C2CC3CC1CC(Cl)(C3)C2
InChIKey: JPEOUSFBWXVGFX-UHFFFAOYSA-N
Summenformel: C10H13ClO
Durchschnittliche Molmasse: 184,66 g/mol
Monoisotopische Masse: 184,0654927

Namen und Bezeichner

Bevorzugter Name: 5-Chloro-2-adamantanone
IUPAC: 5-chloroadamantan-2-one
Englischer Name: 5-CHLORO-2-ADAMANTANONE
Summenformel: C10H13ClO
Molmasse: 184.66

Namen und Synonyme

5-Chloro-2-adamantanoneDTXSID80319081RefChem:534507DTXCID80270204887-081-35-chloroadamantan-2-one20098-17-3Adamantan-4-one, 1-chloroMFCD007985995-chloro-2 adamantanone5-chloroadamantane-2-oneNSC339495

Weitere Namen anzeigen

CLADONAKOS BC-05005-CLORO-2-ADAMANTONE5-CHLORO-1-ADAMANTANONE5-Chloro-2-ketoadamantane

Tricyclo[3.3.1.13,7]decan-2-one, 5-chloro-SCHEMBL232917AKOS016844283NSC-339495AS-121615-chloro-2-adamantoneC2140CS-0128441

Datenbank-Bezeichner

CAS: 20098-17-3
PubChem CID: 334400
DTXSID: DTXSID80319081
EC Number: 887-081-3

Eigenschaften

Berechnete Struktureigenschaften

XLogP: 1,8
Polarare Oberfläche (TPSA): 17,1 Å²
H-Brücken-Donoren: 0
H-Brücken-Akzeptoren: 1
Frei drehbare Bindungen: 0
Schwere Atome: 12
Formalladung: 0
Komplexität: 230

Experimentelle und physikochemische Eigenschaften

Kovats Retention Index1483

Physikochemische Eigenschaften

Schmelzpunkt: 200 °C · 200 °C
Siedepunkt: 289.1 · 289.1±33.0 °C(Predicted)
Dichte: 1.24 · 1.24±0.1 g/cm3(Predicted)
storage temp.: 2 · 2-8°C, stored under nitrogen
Löslichkeit: soluble in Methanol
Aggregatzustand: powder to crystal
Farbe: White to Almost white
InChI: InChI=1S/C10H13ClO/c11-10-3-6-1-7(4-10)9(12)8(2-6)5-10/h6-8H,1-5H2
InChIKey: JPEOUSFBWXVGFX-UHFFFAOYSA-N
SMILES: C12CC3(Cl)CC(CC(C3)C1=O)C2
CAS Datenbank: 20098 · 20098-17-3(CAS DataBase Reference)

Sicherheit und Regulatorisches

GHS-Klassifizierung

GHS Classification · 6 Einträge

This chemical does not meet GHS hazard criteria for 50% (1 of 2) of reports.

Warning

H302 (50%): Harmful if swallowed [Warning Acute toxicity, oral]；H315 (50%): Causes skin irritation [Warning Skin corrosion/irritation]；H319 (50%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]；H335 (50%): May cause respiratory irritation [Warning Specific target organ toxicity, single exposure; Respiratory tract irritation]

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 2 reports by companies from 2 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.；Reported as not meeting GHS hazard criteria per 1 of 2 reports by companies.；There is 1 notification provided by 1 of 2 reports by companies with hazard statement code(s).；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.