2-Nitrocyclohexanone

HCID 521241CAS 4883-67-4

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Grundinformationen

Standard-SMILES: O=C1CCCCC1[N+](=O)[O-]
InChIKey: SZNILIWUUKKNPE-UHFFFAOYSA-N
Summenformel: C6H9NO3
Durchschnittliche Molmasse: 143,14 g/mol
Monoisotopische Masse: 143,05824315

Namen und Bezeichner

Bevorzugter Name: 2-Nitrocyclohexanone
IUPAC: 2-nitrocyclohexan-1-one
Englischer Name: 2-Nitrocyclohexanone
Summenformel: C6H9NO3
Molmasse: 143.14

Namen und Synonyme

2-NitrocyclohexanoneDTXSID50334589RefChem:477201DTXCID602856794883-67-42-nitrocyclohexan-1-oneCyclohexanone, 2-nitro-.alpha.-NitrocyclohexanoneMFCD00001627nitrocyclohexanone2-nitro-cyclohexan-1-one2-Nitrocyclohexanone, 99%

Weitere Namen anzeigen

alpha-Nitrocyclohexanone2-Nitrocyclohexanone 99%Cyclohexanone, 2-nitro- (6CI, 7CI, 8CI, 9CI)

SCHEMBL2159399EAA88367AKOS005137917AT32660BS-22944CS-0214598EN300-182603F639512

Datenbank-Bezeichner

CAS: 4883-67-4
PubChem CID: 521241
DTXSID: DTXSID50334589
EC Number: 628-275-8
Nikkaji: J308.117F

Eigenschaften

Berechnete Struktureigenschaften

XLogP: 0,9
Polarare Oberfläche (TPSA): 62,9 Å²
H-Brücken-Donoren: 0
H-Brücken-Akzeptoren: 3
Frei drehbare Bindungen: 0
Schwere Atome: 10
Formalladung: 0
Komplexität: 161

Physikochemische Eigenschaften

Schmelzpunkt: 39 · 39-43 °C (lit.)
Siedepunkt: 84 · 84-86 °C(Press: 0.4 Torr)
Dichte: 1.19 · 1.19±0.1 g/cm3(Predicted)
Flammpunkt: 230 °F · >230 °F
pka: 5.84 · 5.84±0.20(Predicted)
Aggregatzustand: solid
InChI: InChI=1S/C6H9NO3/c8-6-4-2-1-3-5(6)7(9)10/h5H,1-4H2
InChIKey: SZNILIWUUKKNPE-UHFFFAOYSA-N
SMILES: C1(=O)CCCCC1[N+]([O-])=O

Sicherheit und Regulatorisches

GHS-Klassifizierung

GHS Classification · 5 Einträge

Warning

H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral]；H319 (100%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]

P264, P264+P265, P270, P280, P301+P317, P305+P351+P338, P330, P337+P317, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 42 reports by companies from 2 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.；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.