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

HCID 2772093

ノート反応

部分構造検索類似構造を探す

基本情報

CAS: 31123-19-0
標準SMILES: Cn1nc([N+](=O)[O-])nc1Br
InChIKey: BILVAFUMOLVWDJ-UHFFFAOYSA-N
分子式: C3H3BrN4O2
平均分子量: 206.99 g/mol
単同位体質量: 205.94394

名称と識別子

優先名称: 5-bromo-1-methyl-3-nitro-1H-1,2,4-triazole
IUPAC: 5-bromo-1-methyl-3-nitro-1,2,4-triazole
英語名: 5-BROMO-1-METHYL-3-NITRO-1H-[1,2,4]TRIAZOLE
分子式: C3H3BrN4O2
分子量: 206.99

名称と別名

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

名称をさらに表示

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

データベース識別子

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

物性

構造計算による物性

XLogP: 1.2
極性表面積: 76.5 Å²
水素結合供与体数: 0
水素結合受容体数: 4
回転可能結合数: 0
重原子数: 10
形式電荷: 0
複雑度: 148

物理化学的性質

沸点: 402.4 · 402.4±28.0 °C(Predicted)
比重(密度): 2.31 · 2.31±0.1 g/cm3(Predicted)
酸解離定数(Pka): -4.01 · -4.01±0.10(Predicted)

安全と法規制

GHS分類

GHS Classification · 5 件

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.