5-bromo-1-methyl-3-nitro-1H-1,2,4-triazole

HCID 2772093

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Basic information

CAS: 31123-19-0
Standard SMILES: Cn1nc([N+](=O)[O-])nc1Br
InChIKey: BILVAFUMOLVWDJ-UHFFFAOYSA-N
Molecular formula: C3H3BrN4O2
Average molar mass: 206.99 g/mol
Monoisotopic mass: 205.94394

Names & identifiers

Preferred name: 5-bromo-1-methyl-3-nitro-1H-1,2,4-triazole
IUPAC: 5-bromo-1-methyl-3-nitro-1,2,4-triazole
English name: 5-BROMO-1-METHYL-3-NITRO-1H-[1,2,4]TRIAZOLE
Molecular formula: C3H3BrN4O2
Molecular weight: 206.99

Names & synonyms

5-bromo-1-methyl-3-nitro-1H-1,2,4-triazole31123-19-0RefChem:532838832-462-15-bromo-1-methyl-3-nitro-1,2,4-triazoleMFCD00487255starbld0020550C3H3BrN4O2SCHEMBL1750303BILVAFUMOLVWDJ-UHFFFAOYSA-NSTK793239AKOS001752729

Show more names

1H-1,2,4-Triazole, 5-bromo-1-methyl-3-nitro-

SY381306VS-03698DB-206639ST40905831-methyl-3-nitro-5-bromo-1,2,4-triazoleCS-0257496G548025-bromo-1-methyl-3-nitro-1H-[1,2,4]triazole

Database identifiers

CAS: 31123-19-0
PubChem CID: 2772093
EC Number: 832-462-1

Properties

Computed structural properties

XLogP: 1.2
Topological polar surface area: 76.5 Å²
Hydrogen bond donors: 0
Hydrogen bond acceptors: 4
Rotatable bonds: 0
Heavy atoms: 10
Formal charge: 0
Complexity: 148

Physicochemical properties

Boiling point: 402.4 · 402.4±28.0 °C(Predicted)
Density: 2.31 · 2.31±0.1 g/cm3(Predicted)
pka: -4.01 · -4.01±0.10(Predicted)
Symbol(GHS): 7 · GHS07
Signal word: Warning
Hazard statements: 319 · H319-H315-H302-H335
Precautionary statements: 264 · P264-P280-P302+P352-P321-P332+P313-P362-P264-P270-P301+P312-P330-P501-P264-P280-P305+P351+P338-P337+P313P

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.

Hazard information

Hazard Classes and CategoriesAcute Tox. 4 (100%)；Skin Irrit. 2 (100%)；Eye Irrit. 2A (100%)；STOT SE 3 (100%)

Safety data

Signal word: Warning
Symbol(GHS): GHS07
Hazard statements: H319-H315-H302-H335
Precautionary statements: P264-P280-P302+P352-P321-P332+P313-P362-P264-P270-P301+P312-P330-P501-P264-P280-P305+P351+P338-P337+P313P