CAS 14544-45-7 4-nitro-2H-1,2,3-triazole (HCID 278150)

Substructure search Find similar structures

Basic information

CAS: 14544-45-7
Standard SMILES: O=[N+]([O-])c1cn[nH]n1
InChIKey: YXFWFUSVDJIVIV-UHFFFAOYSA-N
Molecular formula: C2H2N4O2
Average molar mass: 114.06 g/mol
Monoisotopic mass: 114.0177753

Names & identifiers

Preferred name: 4-nitro-2H-1,2,3-triazole
IUPAC: 4-nitro-2H-triazole
English name: 1H-1,2,3-Triazole, 5-nitro-
Molecular formula: C2H2N4O2
Molecular weight: 114.06

Names & synonyms

4-Nitro-2H-1,2,3-triazoleRefChem:525864820-271-684406-63-314544-45-74-Nitro-1,2,3-triazole4-nitro-2H-triazole5-nitro-1h-1,2,3-triazole1H-1,2,3-Triazole, 5-nitro-4-nitro-1H-1,2,3-triazolenitrotriazole2H-1,2,3-Triazole, 4-nitro-

Show more names

5-nitro-1H-triazoleNitro-1,2,3-triazole

5-Nitro-1,2,3-triazole4-nitro-1H-triazole4-Nitro-1H-[1,2,3]triazoleMFCD00730971SCHEMBL2474-Nitro,1,2,3-triazole4-nitro-2H-[1,2,3]triazoleZB1767

Database identifiers

CAS: 14544-45-7、84406-63-3
PubChem CID: 278150
DTXSID: DTXSID80932592
EC Number: 693-758-2、820-271-6
Nikkaji: J661.459K、J957.070E

Properties

Computed structural properties

XLogP: -0.2
Topological polar surface area: 87.4 Å²
Hydrogen bond donors: 1
Hydrogen bond acceptors: 4
Rotatable bonds: 0
Heavy atoms: 8
Formal charge: 0
Complexity: 98.7

Physicochemical properties

Melting point: 161 · 161-162℃
Boiling point: 356 ℃ · 356℃
Density: 1.727 · 1.727
Flash point: 169 ℃ · 169℃
storage temp.: Store at room temperature
pka: 5.09 · 5.09±0.70(Predicted)
form: solid
color: Light yellow to yellow
InChI: InChI=1S/C2H2N4O2/c7-6(8)2-1-3-5-4-2/h1H,(H,3,4,5)
InChIKey: YXFWFUSVDJIVIV-UHFFFAOYSA-N
SMILES: N1C([N+]([O-])=O)=CN=N1
Symbol(GHS): 2 · GHS02
Signal word: Danger
Hazard statements: 228 · H228
Precautionary statements: 210 · P210-P240-P241-P280-P370+P378
HS Code: 2933698090 · 2933698090

Safety & regulation

GHS classification

GHS Classification · 6 items

Warning

H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral]

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 38 reports by companies from 1 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

Danger

H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral]