基本情報
- 標準SMILES
C[n+]1ccccc1Cl.[I-]- InChIKey
ABFPKTQEQNICFT-UHFFFAOYSA-M- 分子式
- C6H7ClIN
- 平均分子量
- 255.48 g/mol
- 単同位体質量
- 254.9311749
名称と識別子
- 優先名称
- 2-Chloro-1-methylpyridinium iodide
- IUPAC
- 2-chloro-1-methylpyridin-1-ium iodide
- 現地名
- 2-クロロ-1-メチルピリジニウムヨージド
- 英語名
- 2-Chloro-1-methylpyridinium iodide
- 分子式
- C6H7ClIN
- 分子量
- 255.48
名称と別名
名称をさらに表示
データベース識別子
- CAS
14338-32-0- PubChem CID
- 167069
- DTXSID
DTXSID6022260- UNII
- RLQ88NYZ68
- EC Number
- 238-288-7
物性
構造計算による物性
- 極性表面積
- 3.9 Ų
- 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
- 9
- 形式電荷
- 0
- 複雑度
- 74.9
実験および物理化学的性質
物理化学的性質
- 融点
- 200 °C · 200 °C (dec.) (lit.)
- 比重(密度)
- 1.7949 · 1.7949 (estimate)
- 貯蔵温度
- Keep in dark place,Sealed in dry,Room Temperature
- 外見
- 結晶性粉末および/またはチャンク
- 色
- 黄色
- 水溶解度
- 溶ける
- Merck
- 14 · 14,6301
- BRN
- 3572320 · 3572320
- InChI
- InChI=1S/C6H7ClN.HI/c1-8-5-3-2-4-6(8)7;/h2-5H,1H3;1H/q+1;/p-1
- InChIKey
- ABFPKTQEQNICFT-UHFFFAOYSA-M
- SMILES
- C1(Cl)C=CC=C[N+]=1C.[I-]
- CAS データベース
- 14338 · 14338-32-0(CAS DataBase Reference)
- EPAの化学物質情報
- 2 · 2-Chloro-1-methylpyridinium iodide (14338-32-0)
化学的性質
化学的特性yellow crystalline solid
安全と法規制
GHS分類
GHS Classification
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 48 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
安全と保護具
安全データ
- F
- 8-21
- wgk
- 3
- ridadr
- 1759
- hs_code
- 29333999
- risk_code
- 36/37/38
- 安衛法
- 57,57-2
- hazard_code
- Xi
- safety_code
- 26-24/25-36
- hazard_class
- 8
- packing_group
- III
- ストレージクラス
- 11 - Combustible Solids
化学と産業
用途と製造
応用分野
使用2-Chloro-1-methylpyridinium iodide is a reagent in a wide variety of dehydrative coupling reactions. It is also used to form carboxylate esters from acids and alcohols, carboxamides from acids and amines, lactones from -hydroxy acids and carbodiimides from N,N-disubstituted thioureas.
一般的な説明2-Chloro-1-methylpyridinium iodide (Mukaiyama reagent), is a commonly used reagent in organic synthesis for the activation of the hydroxy group of alcohols and carboxylic acids. It is used to synthesize derivatives of esters, lactones, amides, lactams, and ketenes from the corresponding carboxylic acids. It is also used as an efficient coupling reagent in the synthesis of peptides because of its low toxicity, simple reaction conditions, and also less expensive than EDC.
調製方法
純化方法Purify it by dissolving in EtOH and adding dry Et2O. The solid is washed with Me2CO and dried at 20o/0.35mm. Store it in the dark. Attempted recrystallisation from Me2CO/EtOH/pet ether (b 40-60o) causes some exchange of the Cl substituent by I. The picrate has m 106-107o, and the perchlorate has m 212-213o. [Jones et al. J Am Chem Soc 111 1157 1989, UV and solvolysis: Barlin & Benbow J Chem Soc, Perkin Trans 2 790 1974, Beilstein 20/5 V 405.]
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