HCID2772093

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

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

C3H3BrN4O2206.99 g/molCAS 31123-19-0

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IDENTITY

结构与身份

标准SMILES: Cn1nc([N+](=O)[O-])nc1Br
InChIKey: BILVAFUMOLVWDJ-UHFFFAOYSA-N
分子式: C3H3BrN4O2
平均分子量: 206.99 g/mol
单同位素质量: 205.94394

COMPUTED

结构计算性质

已同步

XLogP: 1.2
极性表面积: 76.5 Å²
氢键供体: 0
氢键受体: 4
可旋转键: 0
重原子: 10
形式电荷: 0
复杂度: 148

GHS

GHS分类

来源：PubChem

GHS Classification

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.

HAZARDS

危害信息

来源：PubChem

Hazard Classes and Categories

Acute Tox. 4 (100%)；Skin Irrit. 2 (100%)；Eye Irrit. 2A (100%)；STOT SE 3 (100%)

ALIASES

名称与别名

共 21 条

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-NSTK793239AKOS001752729SY381306VS-03698DB-206639ST40905831-methyl-3-nitro-5-bromo-1,2,4-triazoleCS-0257496G548025-bromo-1-methyl-3-nitro-1H-[1,2,4]triazole

REACTIONS

参与反应

10 条

Training data from https://doi.org/10.1039/C8SC04228D (9/10) · 10.1039/C8SC04228D

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Training data from https://doi.org/10.1039/C8SC04228D (8/10) · 10.1039/C8SC04228D

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uspto-grants-1987_06 · 10.6084/m9.figshare.5104873.v1 · US04670448

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uspto-grants-2011_09 · 10.6084/m9.figshare.5104873.v1 · US08022079B2

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uspto-grants-2011_09 · 10.6084/m9.figshare.5104873.v1 · US08022079B2

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Training data from https://doi.org/10.1039/C8SC04228D (5/10) · 10.1039/C8SC04228D

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uspto-grants-2009_12 · 10.6084/m9.figshare.5104873.v1 · US07625914B2

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uspto-grants-2009_12 · 10.6084/m9.figshare.5104873.v1 · US07625914B2

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