2,5-ジブロモ-3-ニトロピリジン

2,5-Dibromo-3-nitropyridine

HCID 298470CAS 15862-37-0

部分構造検索類似構造を探す

基本情報

標準SMILES: O=[N+]([O-])c1cc(Br)cnc1Br
InChIKey: OQKWPJCAKRVADO-UHFFFAOYSA-N
分子式: C5H2Br2N2O2
平均分子量: 281.89 g/mol
単同位体質量: 279.8483015

名称と識別子

優先名称: 2,5-Dibromo-3-nitropyridine
IUPAC: 2,5-dibromo-3-nitropyridine
現地名: 2,5-ジブロモ-3-ニトロピリジン
英語名: 2,5-Dibromo-3-nitropyridine
分子式: C5H2Br2N2O2
分子量: 281.89

名称と別名

2,5-Dibromo-3-nitropyridine15862-37-0DTXSID20305387RefChem:82768DTXCID70256517808-084-82,5-Dibromo-3-nitro-pyridineMFCD09266223PYRIDINE, 2,5-DIBROMO-3-NITRO-NSC170627SCHEMBL202290SCHEMBL29600703

名称をさらに表示

2,5-ジブロモ-3-ニトロピリジン2,5-ジブロモ-3-ニトロ-ピリジン5-Dibromo-3-nitropyridine2,5-Dibromo-3-nitropyridi...Pyridine,2,5-dibroMo-3-nitro-2,5-Dibromo-3-nitropyridine,98%2,5-Dibromo-3-nitropyridine >2,5-Dibromo-3-nitropyridine ,97%2,5-Dibromo-3-nitropyridine ISO 9001：2015 REACH

OQKWPJCAKRVADO-UHFFFAOYSA-NSBB065287AKOS005255313CS-W003617DS-0464NSC 170627NSC-170627PB16150

データベース識別子

CAS: 15862-37-0
PubChem CID: 298470
DTXSID: DTXSID20305387
EC Number: 808-084-8
Nikkaji: J1.453.077K

物性

構造計算による物性

XLogP: 2.4
極性表面積: 58.7 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: 11
形式電荷: 0
複雑度: 161

物理化学的性質

融点: 92 to · 92.0 to 96.0 °C
沸点: 272.7 · 272.7±35.0 °C(Predicted)
比重(密度): 2 · 2+-.0.06 g/cm3(Predicted)
貯蔵温度: 2 · under inert gas (nitrogen or Argon) at 2–8 °C
溶解性: soluble in Methanol
酸解離定数(Pka): -5.6 · -5.60±0.20(Predicted)
外見: 個体
色: 黄色
InChI: InChI=1S/C5H2Br2N2O2/c6-3-1-4(9(10)11)5(7)8-2-3/h1-2H
InChIKey: OQKWPJCAKRVADO-UHFFFAOYSA-N
SMILES: C1(Br)=NC=C(Br)C=C1[N+]([O-])=O
CAS データベース: 15862 · 15862-37-0(CAS DataBase Reference)

安全と法規制

GHS分類

GHS Classification · 4 件

Danger

H301 (33.3%): Toxic if swallowed [Danger Acute toxicity, oral]

P261, P264, P264+P265, P270, P271, P280, P301+P316, P301+P317, P302+P352, P304+P340, P305+P351+P338, P317, 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 3 reports by companies from 3 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

危険有害性情報

Hazard Classes and CategoriesAcute Tox. 3 (33.3%)

安全データ

wgk: 3
ridadr: UN 2811 6.1 / PGIII
hs_code: 2933399990
risk_code: 25
hazard_code: Xi,T
safety_code: 45
hazard_class: IRRITANT
Hazard Classifications: Acute Tox. 3 Oral
ストレージクラス: 6.1C - Combustible acute toxic Cat.3toxic compounds or compounds which causing chronic effects

化学と産業

応用分野

使用2,5-Dibromo-3-nitropyridine is used as organic synthesis intermediate and pharmaceutical intermediate, mainly used in laboratory research and development process and chemical production process.

調製方法 · 1 件

製造方法synthesis of 2,5-Dibromo-3-nitropyridine: To a suspension 5-bromo-3-nitro-pyridin-2-ol (20 g, 91.32 mmol) in toluene (100 ml) was added DMF (0.7 ml, 9.13 mmol) and the mixture was heated to 90C. (the reaction mixture was protected from light). A solution of POBr3 (31. 41 g, 109.51 mmol) in toluene (40 ml) was added dropwise at 90C. and the reaction mixture was stirred at that temperature for 16 h. The mixture was allowed to cool to room temperature and toluene (50 ml) and water (50 ml) were added. The organic layer was separated, washed successively with aqueous 1N NaOH (60 ml), water (60 ml) and brine (30 ml), dried with Na2SO4 and evaporated obtain 2,5-Dibromo-3-nitropyridine. Yellow solid, yield 25.2 g, 97%.