基本情報
- CAS
51479-73-3- 標準SMILES
C=CCOC(=N)C(Cl)(Cl)Cl- InChIKey
UJYZRNWTLPBNOR-UHFFFAOYSA-N- 分子式
- C5H6Cl3NO
- 平均分子量
- 202.46 g/mol
- 単同位体質量
- 200.95149685
名称と識別子
- 優先名称
- Allyl 2,2,2-Trichloroacetimidate
- IUPAC
- prop-2-enyl 2,2,2-trichloroethanimidate
- 現地名
- 2,2,2-トリクロロアセトイミド酸O-アリル 塩化物
- 英語名
- O-Allyl-2,2,2-trichloroacetimidate
- 分子式
- C5H6Cl3NO
- 分子量
- 202.47
名称と別名
名称をさらに表示
データベース識別子
- CAS
51479-73-3- PubChem CID
- 316905
- DTXSID
DTXSID30311818- EC Number
- 626-479-1
- Nikkaji
- J715.007E
物性
構造計算による物性
- XLogP
- 2.7
- 極性表面積
- 33.1 Ų
- 水素結合供与体数
- 1
- 水素結合受容体数
- 2
- 回転可能結合数
- 3
- 重原子数
- 10
- 形式電荷
- 0
- 複雑度
- 140
物理化学的性質
- 沸点
- 54 · 54-70 °C/7.5-11.25 mmHg
- 比重(密度)
- 1.333 g/mL · 1.333 g/mL at 25 °C
- 屈折率
- 20 · n20/D 1.489
- 闪点
- 74 °C · 74 °C
- 貯蔵温度
- 2 · 2-8°C
- 溶解性
- sol hexane, ether, dichloromethane.
- 外見
- clear liquid
- 酸解離定数(Pka)
- 2 · 2+-.0.70(Predicted)
- 色
- Colorless to Almost colorless
- BRN
- 1907084 · 1907084
- InChI
- 1S/C5H6Cl3NO/c1-2-3-10-4(9)5(6,7)8/h2,9H,1,3H2
- InChIKey
- UJYZRNWTLPBNOR-UHFFFAOYSA-N
- SMILES
- ClC(Cl)(Cl)C(=N)OCC=C
安全と法規制
GHS分類
GHS Classification
Danger
H302 (97.5%): Harmful if swallowed [Warning Acute toxicity, oral]
P261, P264, P264+P265, P270, P271, P280, P301+P317, P302+P352, P304+P340, P305+P354+P338, P317, P319, P321, P330, P332+P317, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)
Aggregated GHS information provided per 40 reports by companies from 3 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.
危険有害性情報
安全データ
- wgk
- 3
- hs_code
- 29252900
- risk_code
- 22-37/38-41
- 消防法
- 危-4-3-III
- hazard_code
- Xn
- safety_code
- 26-39
- Hazard Classifications
- Acute Tox. 4 OralEye Dam. 1Skin Irrit. 2STOT SE 3
- ストレージクラス
- 10 - Combustible liquids
化学と産業
応用分野
使用Reagent used for the protection of an alcohol as its allyl ether in the presence of base sensitive functionality.
調製方法
製造方法Sodium Hydride (0.5 g, 21 mmol) is slurried in anhydrous ether (20 mL) under a nitrogen blanket. Allyl alcohol (210 mmol) is introduced in ether (30 mL) dropwise with stirring to the slurry. After 20 min, the homogeneous solution is cooled to 0 °C and Trichloroacetonitrile (20 mL, 200 mmol) is added over 15 min. The mixture is allowed to warm to 20 °C over 60 min and then concentrated to a syrup. Pentane (20 mL) containing methanol (0.8 mL, 21 mmol) is added followed by vigorous shaking, filtration, and concentration of the filtrate and pentane washings (2 × 20 mL). The product imidate is obtained as a clear liquid (90-97%). No further purification is required. Alternatively, the imidate can be prepared by using sodium methoxide as a catalyst instead of sodium hydride. Other procedures for the preparation of allyl trichloroacetimidate have been reported.
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