Methyl 4-bromo-5-nitrothiophene-2-carboxylate

HCID 13291027

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基本情報

CAS: 31862-80-3
標準SMILES: COC(=O)c1cc(Br)c([N+](=O)[O-])s1
InChIKey: HGQUBXGVOBVNJN-UHFFFAOYSA-N
分子式: C6H4BrNO4S
平均分子量: 266.07 g/mol
単同位体質量: 264.90444071

名称と識別子

優先名称: Methyl 4-bromo-5-nitrothiophene-2-carboxylate
IUPAC: methyl 4-bromo-5-nitrothiophene-2-carboxylate
英語名: 2-Thiophenecarboxylic acid, 4-bromo-5-nitro-, methyl ester
分子式: C6H4BrNO4S
分子量: 266.07

名称と別名

Methyl 4-bromo-5-nitrothiophene-2-carboxylate31862-80-3DTXSID60535025RefChem:355636DTXCID60485814839-949-82-Thiophenecarboxylic acid, 4-bromo-5-nitro-, methyl esterMFCD18905589SCHEMBL5840709HGQUBXGVOBVNJN-UHFFFAOYSA-NGBA86280AS-95815

名称をさらに表示

SY310957DB-402517CS-0435112Methyl4-bromo-5-nitrothiophene-2-carboxylateMethyl 4-bromo-5-nitro-2-thiophenecarboxylateF84078methyl 4-bromo-5-nitro-thiophene-2-carboxylateEN300-2939623

データベース識別子

CAS: 31862-80-3
PubChem CID: 13291027
DTXSID: DTXSID60535025
EC Number: 839-949-8

物性

構造計算による物性

XLogP: 2.6
極性表面積: 100 Å²
水素結合供与体数: 0
水素結合受容体数: 5
回転可能結合数: 2
重原子数: 13
形式電荷: 0
複雑度: 231

物理化学的性質

沸点: 317 · 317.0±37.0 °C(Predicted)
比重(密度): 1.837 · 1.837±0.06 g/cm3(Predicted)
貯蔵温度: 2 · Storage temp. 2-8°C

安全と法規制

GHS分類

GHS Classification · 4 件

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 2 reports by companies from 2 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.