5-(3-nitrophenyl)tetrazole

HCID 285129

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Basic information

CAS: 21871-44-3
Standard SMILES: O=[N+]([O-])c1cccc(-c2nn[nH]n2)c1
InChIKey: ZJFFBXHGOXPKCP-UHFFFAOYSA-N
Molecular formula: C7H5N5O2
Average molar mass: 191.15 g/mol
Monoisotopic mass: 191.0443244

Names & identifiers

Preferred name: 5-(3-nitrophenyl)tetrazole
IUPAC: 5-(3-Nitrophenyl)-2H-tetrazole
English name: 5-(3-NITROPHENYL)-2H-TETRAZOLE
Molecular formula: C7H5N5O2
Molecular weight: 191.15

Names & synonyms

DK672DKSI201BUTTPARK 32\02-063-Phenyl-5H-benzo[b]carbazole5-(3-NITROPHENYL)-1H-TETRAZOLE5-(3-NITROPHENYL)-2H-TETRAZOLE5-(3-noitrophenyl)-1H-tetrazole2H-Tetrazole, 5-(3-nitrophenyl)-5-(3-nitrophenyl)-2H-1,2,3,4-tetrazole

Database identifiers

CAS: 21871-44-3
PubChem CID: 285129
DTXSID: DTXSID60301222
EC Number: 892-626-3
Nikkaji: J515.069H

Properties

Computed structural properties

XLogP: 1
Topological polar surface area: 100 Å²
Hydrogen bond donors: 1
Hydrogen bond acceptors: 5
Rotatable bonds: 1
Heavy atoms: 14
Formal charge: 0
Complexity: 219

Physicochemical properties

Melting point: 108 °C · 108 °C(Solv: water (7732-18-5))
Boiling point: 424.6 · 424.6±47.0 °C(Predicted)
Density: 1.534 · 1.534±0.06 g/cm3(Predicted)
pka: 3.61 · 3.61±0.10(Predicted)
Symbol(GHS): 7 · GHS07
Signal word: Warning
Hazard statements: 302 · H302-H315-H319-H335
Precautionary statements: 280 · P280-P305+P351+P338
HS Code: 2933998090 · 2933998090

Safety & regulation

GHS classification

GHS Classification · 5 items

Warning

H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral]；H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]；H319 (100%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]；H335 (100%): 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)

The GHS information provided by 1 company from 1 notification to the ECHA C&L Inventory.