3-ヒドロキシ-6-メチル-2-ニトロピリジン

6-Methyl-2-nitropyridin-3-ol

HCID 84801CAS 15128-90-2

部分構造検索類似構造を探す

基本情報

標準SMILES: Cc1ccc(O)c([N+](=O)[O-])n1
InChIKey: WZMGQHIBXUAYGS-UHFFFAOYSA-N
分子式: C6H6N2O3
平均分子量: 154.12 g/mol
単同位体質量: 154.03784205

名称と識別子

優先名称: 6-Methyl-2-nitropyridin-3-ol
IUPAC: 6-methyl-2-nitropyridin-3-ol
現地名: 3-ヒドロキシ-6-メチル-2-ニトロピリジン
英語名: 3-Hydroxy-6-methyl-2-nitropyridine
分子式: C6H6N2O3
分子量: 154.12

名称と別名

6-Methyl-2-nitropyridin-3-olEINECS 239-192-8WZMGQHIBXUAYGS-UHFFFAOYSA-DTXSID80164750NSC 102501RefChem:543837DTXCID9087241239-192-8InChI=1/C6H6N2O3/c1-4-2-3-5(9)6(7-4)8(10)11/h2-3,9H,1H33-Hydroxy-6-methyl-2-nitropyridine15128-90-23-Pyridinol, 6-methyl-2-nitro-

名称をさらに表示

3-ヒドロキシ-6-メチル-2-ニトロピリジン6-メチル-2-ニトロピリジン-3-オール6-メチル-2-ニトロ-3-ピリジノール5-hydroxy-6-nitro-2-picoline3-Hydroxy-2-nitro-6-picoline6-methyl-2-nitro-3-pyridinolate6-METHYL-2-NITRO-3-HYDROXYPYRIDINE5-HYDROXY-2-METHYL-6-NITROPYRIDINE3-HYDROXY-6-METHYL-2-NITROPYRIDINE 99%

6-Methyl-2-nitro-3-pyridinolMFCD000062596-methyl-2-nitro-pyridin-3-ol8GL62944A8NSC-102501NSC102501SCHEMBL1871242-Nitro-6-methylpyridin-3-ol

データベース識別子

CAS: 15128-90-2
PubChem CID: 84801
DTXSID: DTXSID80164750
UNII: 8GL62944A8
EC Number: 239-192-8
Nikkaji: J236.637A

物性

構造計算による物性

XLogP: 1.6
極性表面積: 78.9 Å²
水素結合供与体数: 1
水素結合受容体数: 4
回転可能結合数: 0
重原子数: 11
形式電荷: 0
複雑度: 156

物理化学的性質

融点: 106 · 106-107 °C (lit.)
沸点: 277.46 °C · 277.46°C (rough estimate)
比重(密度): 1.4564 · 1.4564 (rough estimate)
屈折率: 1.51 · 1.5100 (estimate)
貯蔵温度: 2 · under inert gas (nitrogen or Argon) at 2-8°C
外見: powder to crystal
酸解離定数(Pka): 1.01 · 1.01±0.22(Predicted)
色: Light orange to Yellow to Green
BRN: 974751 · 974751
InChI: InChI=1S/C6H6N2O3/c1-4-2-3-5(9)6(7-4)8(10)11/h2-3,9H,1H3
InChIKey: WZMGQHIBXUAYGS-UHFFFAOYSA-N
SMILES: C1([N+]([O-])=O)=NC(C)=CC=C1O
CAS データベース: 15128 · 15128-90-2(CAS DataBase Reference)

化学的性質

化学的特性yellow fine crystalline powder

安全と法規制

GHS分類

GHS Classification · 4 件

Warning

H315 (100%): Causes skin irritation [Warning Skin corrosion/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 45 reports by companies from 4 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 CategoriesSkin Irrit. 2 (100%)

安全データ

wgk: 3
hs_code: 2933399990
risk_code: 36/37/38
hazard_code: Xi
safety_code: 26-37/39-36
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3-Hydroxy-6-methyl-2-nitropyridine was used in the synthesis of 3-methoxy-6-methyl-2-nitropyridine.Molecular structure and corresponding vibrational assignments of 3-hydroxy-6-methyl-2-nitropyridine have been investigated using density functional theory (DFT).

一般的な説明Molecular structure and corresponding vibrational assignments of 3-hydroxy-6-methyl-2-nitropyridine have been investigated using density functional theory (DFT).