4-Nitroindazole

HCID 18057CAS 2942-40-7

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Grundinformationen

Standard-SMILES: O=[N+]([O-])c1cccc2[nH]ncc12
InChIKey: WBTVZVUYPVQEIF-UHFFFAOYSA-N
Summenformel: C7H5N3O2
Durchschnittliche Molmasse: 163,13 g/mol
Monoisotopische Masse: 163,0381764

Namen und Bezeichner

Bevorzugter Name: 4-Nitroindazole
IUPAC: 4-nitro-1H-indazole
Englischer Name: 4-Nitro-1H-indazole
Summenformel: C7H5N3O2
Molmasse: 163.13

Namen und Synonyme

4-Nitro-1H-indazole2942-40-74-Nitroindazole1H-Indazole, 4-nitro-INDAZOLE, 4-NITRO-NSC 96892NSC-96892BRN 000816199ML8W90BDDTXSID701836375-23-06-00179 (Beilstein Handbook Reference)RefChem:525959

Weitere Namen anzeigen

P-4044-Nitroindazle4-Nitroidazoles4-nitro-indazol104-nitroindazole

1H-Indazole, 4-nitro-(8CI)DTXCID101061281H-Indazole, 4-nitro-(8CI)(9CI)800-019-1InChI=1/C7H5N3O2/c11-10(12)7-3-1-2-6-5(7)4-8-9-6/h1-4H,(H,8,9MFCD000227844-nitro 1H-indazoleNSC96892

Datenbank-Bezeichner

CAS: 2942-40-7
PubChem CID: 18057
DTXSID: DTXSID70183637
ChEMBL: CHEMBL393456
UNII: 99ML8W90BD
EC Number: 800-019-1
Nikkaji: J41.015B

Eigenschaften

Berechnete Struktureigenschaften

XLogP: 1,4
Polarare Oberfläche (TPSA): 74,5 Å²
H-Brücken-Donoren: 1
H-Brücken-Akzeptoren: 3
Frei drehbare Bindungen: 0
Schwere Atome: 12
Formalladung: 0
Komplexität: 192

Physikochemische Eigenschaften

Schmelzpunkt: 199 · 199-203°C
Siedepunkt: 383.3 · 383.3±15.0 °C(Predicted)
Dichte: 1.525 · 1.525±0.06 g/cm3(Predicted)
storage temp.: Sealed in dry,Room Temperature
pka: 11.08 · 11.08±0.40(Predicted)
InChI: InChI=1S/C7H5N3O2/c11-10(12)7-3-1-2-6-5(7)4-8-9-6/h1-4H,(H,8,9)
InChIKey: WBTVZVUYPVQEIF-UHFFFAOYSA-N
SMILES: N1C2=C(C([N+]([O-])=O)=CC=C2)C=N1
CAS Datenbank: 2942 · 2942-40-7(CAS DataBase Reference)

Sicherheit und Regulatorisches

GHS-Klassifizierung

GHS Classification · 4 Einträge

Danger

H302 (50%): Harmful if swallowed [Warning Acute toxicity, oral]

P261, P262, P264, P264+P265, P270, P271, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, P316, P319, P321, P330, P332+P317, P337+P317, P361+P364, 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.

Gefahrenhinweise

Hazard Classes and CategoriesAcute Tox. 4 (50%)

Sicherheitsdaten

hs_code: 2933998090
risk_code: 36/37/38
Toxizität: mouse,LD50,intravenous,320mg/kg (320mg/kg),U.S. Army Armament Research & Development Command, Chemical Systems Laboratory, NIOSH Exchange Chemicals. Vol. NX#03515,
safety_code: 26-36/37/39
hazard_class: IRRITANT