(4-クロロメチル)ピリジン 塩酸塩
4-(Chloromethyl)pyridinium chloride
基本情報
- CAS
1822-51-1- 標準SMILES
Cl.ClCc1ccncc1- InChIKey
ZDHKVKPZQKYREU-UHFFFAOYSA-N- 分子式
- C6H7Cl2N
- 平均分子量
- 164.03 g/mol
- 単同位体質量
- 162.9955546
名称と識別子
- 優先名称
- 4-(Chloromethyl)pyridinium chloride
- IUPAC
- 4-(chloromethyl)pyridine;hydrochloride
- 現地名
- (4-クロロメチル)ピリジン 塩酸塩
- 英語名
- 4-(Chloromethyl)pyridine hydrochloride
- 分子式
- C6H6ClN.ClH
- 分子量
- 164.03
名称と別名
4-(Chloromethyl)pyridinium chloridePyridine, 4-(chloromethyl)-, hydrochlorideDTXSID00171264RefChem:515673DTXCID10937554-(Chloromethyl)-pyridinium chloride217-350-74-(Chloromethyl)pyridine hydrochloride1822-51-14-Picolyl chloride hydrochloride4-Chloromethylpyridine hydrochloride4-Chloromethyl-pyridine hydrochloride
名称をさらに表示
(4-クロロメチル)ピリジン 塩酸塩4-(クロロメチル)ピリジン·塩酸塩4-(クロロメチル)ピリジン=一塩酸塩4-(クロロメチル)ピリジン塩酸塩4-ピコリルクロリド塩酸塩塩化4‐ピコリル塩酸塩塩酸4-クロロメチルピリジン4-(クロロメチル)ピリジン 塩酸塩塩酸4-クロロメチルピリジン, 98%4-(クロロメチル)ピリジン・塩酸塩塩化4-ピコリル塩酸塩4-Picolyl chlorideTIMTEC-BB SBB0039174-Picolyl chloride h4-Plcolyl Chloride Hydrochloride4-(Chloromethyl) Pyridine HCL 99%4-(Chloromethyl)pyridine hydrochl4-Chloromethylpyridine chlorhydrate
MFCD000128264-(chloromethyl)pyridine;hydrochloridePyridine, 4-(chloromethyl)-, hydrochloride (1:1)NSC-664834-(chloromethyl)pyridine, chloride4-CHLOROMETHYLPYRIDINE4-(CHLOROMETHYL)PYRIDINE HCLCCRIS 1728
データベース識別子
- CAS
1822-51-1- PubChem CID
- 74570
- DTXSID
DTXSID00171264- ChEMBL
CHEMBL4593693- UNII
- W6PTX3LTA8
- EC Number
- 217-350-7
物性
構造計算による物性
- 極性表面積
- 12.9 Ų
- 水素結合供与体数
- 1
- 水素結合受容体数
- 1
- 回転可能結合数
- 1
- 重原子数
- 9
- 形式電荷
- 0
- 複雑度
- 59.5
物理化学的性質
- 融点
- 166 · 166-173 °C(lit.)
- 貯蔵温度
- 2 · Inert atmosphere,2-8°C
- 溶解性
- soluble in DMSO, Methanol
- 外見
- 微結晶性粉末
- 色
- 黄色からオレンジ
- 水溶解度
- 750 g/L · 750g/L(20℃)
- BRN
- 3689154 · 3689154
- InChI
- InChI=1S/C6H6ClN.ClH/c7-5-6-1-3-8-4-2-6;/h1-4H,5H2;1H
- InChIKey
- ZDHKVKPZQKYREU-UHFFFAOYSA-N
- SMILES
- C1=NC=CC(CCl)=C1.[H]Cl
- CAS データベース
- 1822 · 1822-51-1(CAS DataBase Reference)
化学的性質
化学的特性YELLOW TO ORANGE FINE CRYSTALLINE POWDER
安全と法規制
安全情報は参考情報です。供給元の安全データシート（SDS）、適用法令、専門家による評価に代わるものではありません。
GHS分類
GHS Classification
Danger
H302 (16.3%): Harmful if swallowed [Warning Acute toxicity, oral]
P260, P264, P270, P280, P301+P317, P301+P330+P331, P302+P361+P354, P304+P340, P305+P354+P338, P316, P321, P330, P363, P405, and P501 (click each P-code to see the statement)
Aggregated GHS information provided per 49 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
Regulatory Information4-(Chloromethyl)-pyridinium chloride: Does not have an individual approval but may be used under an appropriate group standard
Hazard Classes and CategoriesAcute Tox. 4 (16.3%)
安全データ
- F
- 3-10
- wgk
- 3
- ridadr
- UN 3261 8/PG 3
- hs_code
- 2933399090
- risk_code
- 34-4-22-36/37/38
- hazard_code
- C,Xi
- hazard_note
- Corrosive
- safety_code
- 26-36/37/39-45-36
- hazard_class
- 8
- packing_group
- III
- Hazard Classifications
- Skin Corr. 1B
- ストレージクラス
- 8A - Combustible corrosive hazardous materials
化学と産業
応用分野
用途有機合成原料。
使用It finds its application as a reagent for protection of carboxyl termini of peptides as 4-picolyl esters, providing a polar 'handle' which aids in separation and purification of the peptide. The group can be introduced in the presence of a base, e.g. tetramethylguanidine, is stable to acid-catalyzed removal of Cbz protecting group and can be removed by base, Na in liquid ammonia or catalytic hydrogenolysis. It is also applied in conjunction with Amberlyst15 resin in peptide synthesis. It is an important raw material and intermediate used in organic synthesis, pharmaceuticals and agrochemicals.
調製方法
純化方法Purify it by recrystallisation from EtOH or EtOH/dry Et2O. It melts between 171o and 175o, and the clear melt resolidifies on further heating at 190o and turns red to black at 280o but does not melt again. The picrate-hydrochloride (prepared in EtOH) has m 146-147o. The free base is an oil. [Mosher & Tessieri J Am Chem Soc 73 4925 1951, Beilstein 20 III/IV 2752.]
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