6-クロロ-3-ニトロ-2-ピコリン塩化物

6-Chloro-2-methyl-3-nitropyridine

HCID 253123

ノート反応

部分構造検索類似構造を探す

基本情報

CAS: 22280-60-0
標準SMILES: Cc1nc(Cl)ccc1[N+](=O)[O-]
InChIKey: GHSRMSJVYMITDX-UHFFFAOYSA-N
分子式: C6H5ClN2O2
平均分子量: 172.57 g/mol
単同位体質量: 172.00395508

名称と識別子

優先名称: 6-Chloro-2-methyl-3-nitropyridine
IUPAC: 6-chloro-2-methyl-3-nitropyridine
現地名: 6-クロロ-3-ニトロ-2-ピコリン塩化物
英語名: 6-Chloro-2-methyl-3-nitropyridine
分子式: C6H5ClN2O2
分子量: 172.57

名称と別名

6-Chloro-2-methyl-3-nitropyridine22280-60-0DTXSID50291446RefChem:541548DTXCID10242590640-315-62-Chloro-5-nitro-6-methylpyridine2-Chloro-5-nitro-6-picoline6-Chloro-3-nitro-2-picoline6-Chloro-2-methyl-3-nitro-pyridineMFCD002341606-chloro-3-nitro-2-methylpyridine

名称をさらに表示

6-クロロ-3-ニトロ-2-ピコリン塩化物6-クロロ-2-メチル-3-ニトロピリジン6-クロロ-3-ニトロ-2-ピコリン2‐クロロ‐6‐メチル‐5‐ニトロピリジン2-クロロ-6-メチル-5-ニトロピリジン2-CHLORO-6-METHYL-3-NITROPYRIDINETIMTEC-BB SBB003830TIMTEC-BB SBB0038326-Chloro-2-Methyl-3-nitro...2-CHLORO-6-METHYL-5-NITROPYRI6-Chloro-2-methyl-3-nitropyrid6-Chloro-3-nitro-2-picoline,98%

CS-D0965AKOS005256175SY0091146-Chloro-2-methyl-3-nitropyridine, AldrichCPREN300-107675Pyridine, 6-chloro-2-methyl-3-nitro-BCP22214NSC75592

データベース識別子

CAS: 22280-60-0
PubChem CID: 253123
DTXSID: DTXSID50291446
EC Number: 640-315-6

物性

構造計算による物性

XLogP: 2
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: 159

物理化学的性質

融点: 54 · 54-58 °C
沸点: 200 °C · 200°C (rough estimate)
比重(密度): 1.561 · 1.5610 (rough estimate)
屈折率: 1.55 · 1.5500 (estimate)
貯蔵温度: Keep in dark place,Sealed in dry,Room Temperature
酸解離定数(Pka): -3.26 · -3.26±0.10(Predicted)
外見: 粉
色: ライトベージュ～ブラウン
InChI: InChI=1S/C6H5ClN2O2/c1-4-5(9(10)11)2-3-6(7)8-4/h2-3H,1H3
InChIKey: GHSRMSJVYMITDX-UHFFFAOYSA-N
SMILES: C1(C)=NC(Cl)=CC=C1[N+]([O-])=O
CAS データベース: 22280 · 22280-60-0(CAS DataBase Reference)

化学的性質

化学的特性Light yellow Cryst

安全と法規制

GHS分類

GHS Classification · 4 件

Danger

H301 (11.1%): Toxic if swallowed [Danger Acute toxicity, oral]

P261, P262, P264, P264+P265, P270, P271, P280, P301+P316, P301+P317, P302+P352, P304+P340, P305+P351+P338, P316, P317, P319, P321, P330, P332+P317, P337+P317, P361+P364, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 9 reports by companies from 6 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. 4 (77.8%)

安全データ

hs_code: 29333990
risk_code: 36/37/38-20/21/22-22
hazard_code: Xn,Xi
hazard_note: Harmful
safety_code: 36/37/39-26
hazard_class: IRRITANT

化学と産業

応用分野

用途有機合成原料。

使用6-Chloro-2-methyl-3-nitropyridine has been used as a reactant for the synthesis of fluorine-containing pyridinealdoxime derivatives as treatment of organophosphorus nerve-agent poisoning.

調製方法 · 1 件

製造方法A mixture of 2-oxo-5-nitro-6-methyl-1,2-dihydropyridine, phosphorous oxychloride, and phosphorous pentachloride was heated at 110° C for 2 hours, whereupon the reaction mixture was charged with an additional portion of phosphorous pentachloride and phosphorous oxychloride. The reaction was stirred for 1 hour and then poured into ice water. The brown solid was filtered and washed with cold water, to give 6-Chloro-2-methyl-3-nitropyridine (94%).