2-クロロ-4-ピコリン

2-Chloro-4-methylpyridine

HCID 77248CAS 3678-62-4

部分構造検索類似構造を探す

基本情報

標準SMILES: Cc1ccnc(Cl)c1
InChIKey: MZVSTDHRRYQFGI-UHFFFAOYSA-N
分子式: C6H6ClN
平均分子量: 127.57 g/mol
単同位体質量: 127.01887687

名称と識別子

優先名称: 2-Chloro-4-methylpyridine
IUPAC: 2-chloro-4-methylpyridine
現地名: 2-クロロ-4-ピコリン
英語名: 2-Chloro-4-picoline
分子式: C6H6ClN
分子量: 127.57

名称と別名

2-Chloro-4-methylpyridine3678-62-4DTXSID30190241EINECS 222-951-2RefChem:469069DTXCID40112732222-951-22-Chloro-4-picolinePyridine, 2-chloro-4-methyl-MFCD000234182-chloro-4-methyl-pyridine2-Chloro-4methylpyridine

名称をさらに表示

2-クロロ-4-ピコリン2-クロロ-4-メチルピリジン2-クロロ-4-メチルピリジン塩化物2-クロロ-4-メチルピリジン, 98%2-CHLOROPICOLINE2-Chloro-4-Pilcoline2-CHLORO-GAMMA-PICOLINE2-Chlor-4-methylpyridin2-Chloro-4-picoline,98%2-chloro-4-methylpyrdine2-Chloro-4-mehyl pyridine

2-chlor-4-methyl pyridineCS-W011139PB100512-Chloro-4-Methyl Pyridine4-Picoline, 2-chloro-2-chlor-4-methylpyridineFT-06349574-methyl-2-chloropyridine

データベース識別子

CAS: 3678-62-4
PubChem CID: 77248
DTXSID: DTXSID30190241
EC Number: 222-951-2
Nikkaji: J100.609F

物性

構造計算による物性

XLogP: 1.9
極性表面積: 12.9 Å²
水素結合供与体数: 0
水素結合受容体数: 1
回転可能結合数: 0
重原子数: 8
形式電荷: 0
複雑度: 74.9

物理化学的性質

融点: 115 °C · 115°C
沸点: 194 · 194-195 °C (lit.)
比重(密度): 1.142 g/mL · 1.142 g/mL at 25 °C (lit.)
屈折率: 20 · n20/D 1.529(lit.)
闪点: 193 °F · 193 °F
貯蔵温度: Keep in dark place,Sealed in dry,Room Temperature
外見: 液体
酸解離定数(Pka): 0.94 · 0.94±0.10(Predicted)
比重: 1.14 · 1.14
色: 無色透明～薄黄色
InChI: InChI=1S/C6H6ClN/c1-5-2-3-8-6(7)4-5/h2-4H,1H3
InChIKey: MZVSTDHRRYQFGI-UHFFFAOYSA-N
SMILES: C1(Cl)=NC=CC(C)=C1
CAS データベース: 3678 · 3678-62-4(CAS DataBase Reference)
NISTの化学物質情報: 2 · 2-Cl-4-(CH3)-pyridine(3678-62-4)

化学的性質

化学的特性Colorless to light yellow liquid.

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 43 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 CategoriesSkin Irrit. 2 (100%)

安全データ

wgk: 3
hs_code: 29349990
risk_code: 36/37/38-20/21/22
消防法: 危-4-3-III
hazard_code: Xi,Xn
safety_code: 26-36-36/37/39
hazard_class: IRRITANT, IRRITANT-HARMFUL
Hazard Classifications: Eye Irrit. 2Skin Irrit. 2STOT SE 3
ストレージクラス: 10 - Combustible liquids

化学と産業

応用分野 · 3 件

用途有機合成原料。

使用2-Chloro-4-methylpyridine is used as a reagent in the synthesis of the mGLUR5 modulators imidazolyl-ethynyl-pyridines as potential antipsychotics. It is also used in the preparation of trifluoromethyl(pyrimidinyl)azetidinecarboxamides as potent, orally bioavailable TGR5 agonists.

一般的な説明2-Chloro-4-methylpyridine (2-Chloro-4-picoline) reacts with 3,5-bis(trifluoromethyl)phenylboronic acid to form 2-(3,5-bis(trifluoromethyl)phenyl)-4-methylpyridine by palladium-catalyzed cross-coupling reaction.