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HCID 18057Erstellt: 27. Oktober 2026

4-Nitroindazole

P-404 · 4-Nitroindazle · 4-Nitroidazoles · 4-NITROINDAZOLE · 4-nitro-indazol · 104-nitroindazole · 4-NITRO-1H-INDAZOLE · 1H-Indazole, 4-nitro-

https://huagongshe.com/de/chemical/18057

Identifikatoren & physikalische Daten

CAS No.	2942-40-7
Summenformel	C7H5N3O2
Durchschnittliche Molmasse	163,13 g/mol
Monoisotopische Masse	163,0381764 g/mol
SMILES	O=[N+]([O-])c1cccc2[nH]ncc12
InChIKey	WBTVZVUYPVQEIF-UHFFFAOYSA-N
PubChem CID	18057
ChEMBL	CHEMBL393456
EC No.	800-019-1
DTXSID	DTXSID70183637

Chemische & physikalische Eigenschaften

XLogP	1,4
Polarare Oberfläche (TPSA)	74,5
H-Brücken-Donoren	1
H-Brücken-Akzeptoren	3
Frei drehbare Bindungen	0
Schwere Atome	12
Formalladung	0
Komplexität	192
Schmelzpunkt	199-203°C
Siedepunkt	383.3±15.0 °C(Predicted)
Dichte	1.525±0.06 g/cm3(Predicted)
Lagerbedingungen	Sealed in dry,Room Temperature
pKa (Säurekonstante)	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	2942-40-7(CAS DataBase Reference)

Sicherheit & Vorschriften

GHS-Einstufung	DangerH302 (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.
Hazard Classes and Categories	Acute Tox. 4 (50%)
Zollcode	2933998090
R-Sätze (R)	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,
Sicherheitshinweise (S)	26-36/37/39
Gefahrenklasse	IRRITANT

CAS No.

2942-40-7

Summenformel

C7H5N3O2

Durchschnittliche Molmasse

163,13 g/mol

Monoisotopische Masse

163,0381764 g/mol

SMILES

O=[N+]([O-])c1cccc2[nH]ncc12

InChIKey

WBTVZVUYPVQEIF-UHFFFAOYSA-N

PubChem CID

18057

ChEMBL

CHEMBL393456

EC No.

800-019-1

DTXSID

DTXSID70183637

Chemische & physikalische Eigenschaften

XLogP

1,4

Polarare Oberfläche (TPSA)

74,5

H-Brücken-Donoren

H-Brücken-Akzeptoren

Frei drehbare Bindungen

Schwere Atome

Formalladung

Komplexität

192

Schmelzpunkt

199-203°C

Siedepunkt

383.3±15.0 °C(Predicted)

Dichte

1.525±0.06 g/cm3(Predicted)

Lagerbedingungen

Sealed in dry,Room Temperature

pKa (Säurekonstante)

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

2942-40-7(CAS DataBase Reference)

Sicherheit & Vorschriften

GHS-Einstufung

DangerH302 (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.

Hazard Classes and Categories

Acute Tox. 4 (50%)

Zollcode

2933998090

R-Sätze (R)

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,

Sicherheitshinweise (S)

26-36/37/39

Gefahrenklasse

IRRITANT