2-ブロモ-5-ニトロチオフェン

2-Bromo-5-nitrothiophene

HCID 83222CAS 13195-50-1

部分構造検索類似構造を探す

基本情報

標準SMILES: O=[N+]([O-])c1ccc(Br)s1
InChIKey: ZPNFMDYBAQDFDY-UHFFFAOYSA-N
分子式: C4H2BrNO2S
平均分子量: 208.04 g/mol
単同位体質量: 206.89896

名称と識別子

優先名称: 2-Bromo-5-nitrothiophene
IUPAC: 2-bromo-5-nitrothiophene
現地名: 2-ブロモ-5-ニトロチオフェン
英語名: 2-Bromo-5-nitrothiophene
分子式: C4H2BrNO2S
分子量: 208.03

名称と別名

2-Bromo-5-nitrothiophene13195-50-1Thiophene, 2-bromo-5-nitro-DTXSID50157275EINECS 236-155-8NSC 511505RefChem:85787DTXCID0079766236-155-8ZPNFMDYBAQDFDY-UHFFFAOYSA-N5-bromo-2-nitrothiophene76216-72-3

名称をさらに表示

2-ニトロ-5-ブロモチオフェン5-ニトロ-2-ブロモチオフェン2-ブロモ-5-ニトロチオフェンLABOTEST-BB LT004551005-Nitro-2-bromothiophene2-Nitro-5-bromothiophene2-Bromo-5-Nitrothiophene 99%2-Bromo-5-nitrothiophene ,98%2-Bromo-5-nitrothiophene, 97%2-Bromo-5-nitrothiophene CAS NO.13195-50-1

2-Bromo-5-nitro-thiopheneMFCD000224935-bromo-2-nitro-thiopheneSCHEMBL721463AMY20173SY003503Z600427368NSC511505

データベース識別子

CAS: 13195-50-1
PubChem CID: 83222
DTXSID: DTXSID50157275
EC Number: 236-155-8
Nikkaji: J213.741K

物性

構造計算による物性

XLogP: 2.8
極性表面積: 74.1 Å²
水素結合供与体数: 0
水素結合受容体数: 3
回転可能結合数: 0
重原子数: 9
形式電荷: 0
複雑度: 126

物理化学的性質

融点: 44 · 44-48 °C (lit.)
沸点: 235 · 235-237°C
比重(密度): 1.945 · 1.945±0.06 g/cm3(Predicted)
闪点: 235 · 235-237°C
貯蔵温度: Keep in dark place,Sealed in dry,Room Temperature
外見: solid
色: Brown
BRN: 120955 · 120955
InChI: InChI=1S/C4H2BrNO2S/c5-3-1-2-4(9-3)6(7)8/h1-2H
InChIKey: ZPNFMDYBAQDFDY-UHFFFAOYSA-N
SMILES: C1(Br)SC([N+]([O-])=O)=CC=1
CAS データベース: 13195 · 13195-50-1(CAS DataBase Reference)

化学的性質

化学的特性white to light yellow crystal powder

安全と法規制

GHS分類

GHS Classification · 5 件

Warning

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, P271, P280, P302+P352, P304+P340, P305+P351+P338, P319, P321, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 46 reports by companies from 6 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.；Information may vary between notifications depending on impurities, additives, and other factors. The percentage value in parenthesis indicates the notified classification ratio from companies that provide hazard codes. Only hazard codes with percentage values above 10% are shown. For more detailed information, please visit ECHA C&L website.

危険有害性情報

Hazard Classes and CategoriesSkin Irrit. 2 (100%)；Eye Irrit. 2 (100%)；STOT SE 3 (100%)

安全データ

wgk: 3
hs_code: 29349990
risk_code: 36/37/38
hazard_code: Xi
safety_code: 26-36
Hazard Classifications: Eye Irrit. 2Skin Irrit. 2STOT SE 3
ストレージクラス: 11 - Combustible Solids

化学と産業

応用分野 · 3 件

用途有機合成原料。

使用2-Bromo-5-nitrothiophene may be used in the preparation of:3-bromo-4-(5-nitro-2-thienyl)-6-ethoxypyridine5-chloro-2-methoxy-4-(5-nitrothien-2-yl)-pyridine5-(5-nitrothien-2-yl)pyrimidine2-methoxy-5-(5-nitrothien-2-yl)pyrimidine

一般的な説明2-Bromo-5-nitrothiophene is a heteroaryl halide that can be prepared from thiophene by bromination followed by nitration. It participates in the synthesis of oligothiophene precursors for generating (porphinato)zinc(II)-based chromophores.