4-iodo-1H-imidazole

HCID 606522CAS 71759-89-2

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Grundinformationen

Standard-SMILES: Ic1cnc[nH]1
InChIKey: BHCMXJKPZOPRNN-UHFFFAOYSA-N
Summenformel: C3H3IN2
Durchschnittliche Molmasse: 193,97 g/mol
Monoisotopische Masse: 193,9341

Namen und Bezeichner

Bevorzugter Name: 4-iodo-1H-imidazole
IUPAC: 5-iodo-1H-imidazole
Englischer Name: 4-Iodoimidazole
Summenformel: C3H3IN2
Molmasse: 193.97

Namen und Synonyme

4-Iodo-1H-imidazoleRefChem:524157676-945-3948-307-74-Iodoimidazole71759-89-25-iodo-1H-imidazole4(5)-IodoimidazoleMFCD01632213CHEMBL54135224(5)-Iodo-1(H)-imidazole5-iodoimidazole

Weitere Namen anzeigen

AKOS 913474-Iodimidazole4-lodoimidazole4(5)-IodoimidazoL4-Iodoimidazole, 90%4-Iodoimidazole(IIMD)

1H-Imidazole, 4-iodo-4-Iodo-1(H)-imidazole4-iodo-3H-imidazole4-iodo-imidazole4-Iodo-1H-imidazole #4-Iodoimidazole, AldrichCPRSCHEMBL111849SCHEMBL834961

Datenbank-Bezeichner

CAS: 71759-89-2
PubChem CID: 606522
DTXSID: DTXSID80345704
ChEMBL: CHEMBL5413522
EC Number: 676-945-3、948-307-7
Nikkaji: J1.263.464A

Eigenschaften

Berechnete Struktureigenschaften

XLogP: 0,5
Polarare Oberfläche (TPSA): 28,7 Å²
H-Brücken-Donoren: 1
H-Brücken-Akzeptoren: 1
Frei drehbare Bindungen: 0
Schwere Atome: 6
Formalladung: 0
Komplexität: 48

Physikochemische Eigenschaften

Schmelzpunkt: 137 · 137-138°C
Siedepunkt: 348.5 · 348.5±15.0 °C(Predicted)
Dichte: 2.335 · 2.335±0.06 g/cm3(Predicted)
storage temp.: -20 °C · Keep in dark place,Inert atmosphere,Store in freezer, under -20°C
Löslichkeit: Methanol (Slightly)
pka: 11.46 · 11.46±0.10(Predicted)
Aggregatzustand: Solid
Farbe: White to Pale Yellow
BRN: 1616 · 1616
InChI: InChI=1S/C3H3IN2/c4-3-1-5-2-6-3/h1-2H,(H,5,6)
InChIKey: BHCMXJKPZOPRNN-UHFFFAOYSA-N
SMILES: C1NC(I)=CN=1
CAS Datenbank: 71759 · 71759-89-2(CAS DataBase Reference)

Sicherheit und Regulatorisches

GHS-Klassifizierung

GHS Classification · 6 Einträge

Warning

H302 (85.1%): Harmful if swallowed [Warning Acute toxicity, oral]；H315 (97.9%): Causes skin irritation [Warning Skin corrosion/irritation]；H319 (97.9%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]；H335 (95.7%): 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 47 reports by companies from 7 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.