4-Nitroindazole

HCID 18057

Notes Reactions

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Basic information

CAS: 2942-40-7
Standard SMILES: O=[N+]([O-])c1cccc2[nH]ncc12
InChIKey: WBTVZVUYPVQEIF-UHFFFAOYSA-N
Molecular formula: C7H5N3O2
Average molar mass: 163.13 g/mol
Monoisotopic mass: 163.0381764

Names & identifiers

Preferred name: 4-Nitroindazole
IUPAC: 4-nitro-1H-indazole
English name: 4-Nitro-1H-indazole
Molecular formula: C7H5N3O2
Molecular weight: 163.13

Names & synonyms

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

Show more names

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

Database identifiers

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

Properties

Computed structural properties

XLogP: 1.4
Topological polar surface area: 74.5 Å²
Hydrogen bond donors: 1
Hydrogen bond acceptors: 3
Rotatable bonds: 0
Heavy atoms: 12
Formal charge: 0
Complexity: 192

Physicochemical properties

Melting point: 199 · 199-203°C
Boiling point: 383.3 · 383.3±15.0 °C(Predicted)
Density: 1.525 · 1.525±0.06 g/cm3(Predicted)
storage temp.: Sealed in dry,Room Temperature
pka: 11.08 · 11.08±0.40(Predicted)
Appearance: White to yellow Solid
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 DataBase Reference: 2942 · 2942-40-7(CAS DataBase Reference)
FDA UNII: 99 ML8W90BD · 99ML8W90BD
Symbol(GHS): 7 · GHS07
Signal word: Warning
Hazard statements: 302 · H302-H315-H319-H335
Precautionary statements: 261 · P261-P305+P351+P338
Risk Statements: 36 · 36/37/38
Safety Statements: 26 · 26-36/37/39
HazardClass: IRRITANT
HS Code: 2933998090 · 2933998090
Toxicity: 50 · mouse,LD50,intravenous,320mg/kg (320mg/kg),U.S. Army Armament Research & Development Command, Chemical Systems Laboratory, NIOSH Exchange Chemicals. Vol. NX#03515,

Safety & regulation

GHS classification

GHS Classification · 4 items

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.

Hazard information

Hazard Classes and CategoriesAcute Tox. 4 (50%)

Safety data

hs_code: 2933998090
Toxicity: mouse,LD50,intravenous,320mg/kg (320mg/kg),U.S. Army Armament Research & Development Command, Chemical Systems Laboratory, NIOSH Exchange Chemicals. Vol. NX#03515,
risk_code: 36/37/38
Signal word: Warning
Symbol(GHS): GHS07
safety_code: 26-36/37/39
hazard_class: IRRITANT
Hazard statements: H302-H315-H319-H335
Precautionary statements: P261-P305+P351+P338