CAS 98946-18-0 Tert-butyl 2,2,2-trichloroethanimidate (HCID 2734700)

名称と識別子

優先名称: Tert-butyl 2,2,2-trichloroethanimidate
IUPAC: tert-butyl 2,2,2-trichloroethanimidate
現地名: tert-ブチル2,2,2-トリクロロアセトイミダート
英語名: tert-Butyl 2,2,2-trichloroacetimidate
分子式: C6H10Cl3NO
分子量: 218.51

名称と別名

tert-butyl 2,2,2-trichloroethanimidateRefChem:892146629-631-5tert-Butyl 2,2,2-trichloroacetimidate98946-18-0tert-Butyl trichloroacetimidatetert-Butyl-2,2,2-trichloroacetimidateC6H10Cl3NOMFCD000774102,2,2-Trichloroacetimidic Acid tert-Butyl Estert-Butyl trichloroacetimidatet-butyl 2,2,2-trichloroacetimidate

名称をさらに表示

tert-ブチル2,2,2-トリクロロアセトイミダート2,2,2-トリクロロアセトイミド酸tert-ブチルトリクロロアセトイミド酸tert-ブチル2,2,2-トリクロロアセトイミダートT-ブチル2,2,2-トリクロロアセトイミド酸T-ブチルTERT-ブチル 2,2,2-トリクロロアセトイミダートtert-ブチル 2,2,2-トリクロロエタンイミダート1-(tert-ブチルオキシ)-2,2,2-トリクロロエタン-1-イミンテトラベンゾ[a,c,h,j]チアントレン2,17-ジチアヘプタシクロ[16.12.0.03,16.04,9.010,15.019,24.025,30]トリアコンタ-1(18),3(16),4,6,8,10,12,14,19,21,23,25,27,29-テトラデカエントリス(1-ベンジル-1H-1,2,3-トリアゾール-4-イルメチル)アミン4,4′,4′′-(ニトリロトリスメチレン)トリス(1-ベンジル-1H-1,2,3-トリアゾール)4,4′,4′′-[ニトリロトリス(メチレン)]トリス(1-ベンジル-1H-1,2,3-トリアゾール)トリ(1-ベンジル-1H-1,2,3-トリアゾール-4-イルメチル)アミンTBTAFMOC-NH2Tris[(1-benzyl-1H-1,2,3-triazol-4-yl)methyl]aminetert-butyl 2,2,2-trichloroethanecarboximidate9-(FLUORENYLMETHYLCARBONYL) AMIDETert butyl trichloroacetimide ester

1-(tert-butoxy)-2,2,2-trichloroethaniminetert-Butyl2,2,2-trichloroacetimidate2,2,2-Trichloroethanimidic acid tert-butyl ester; O-tert-Butyl trichloroacetimidate; tert-Butyl 2,2,2-trichloroacetimidate; tert-Butyl trichloroacetimidateEthanimidic acid, 2,2,2-trichloro-, 1,1-dimethylethyl estert-butyltrichloroacetimidateA24534t-Butyl trichioroacetimidatet-butyl-trichloroacetimidate

データベース識別子

CAS: 98946-18-0
PubChem CID: 2734700
DTXSID: DTXSID40370451
EC Number: 629-631-5
Nikkaji: J254.933F

物性

構造計算による物性

XLogP: 3
極性表面積: 33.1 Å²
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: 2
重原子数: 11
形式電荷: 0
複雑度: 156

物理化学的性質

融点: 21 °C · 21 °C(lit.)
沸点: 65 °C11 · 65 °C11 mm Hg(lit.)
比重(密度): 1.222 · 1.222
屈折率: 20 · n20/D 1.456(lit.)
闪点: 131 °F · 131 °F
貯蔵温度: 2 · 2-8°C
溶解性: 有機溶剤、シクロヘキサンに可溶。
外見: 液体または低融点結晶塊
酸解離定数(Pka): 2.49 · 2.49±0.70(Predicted)
比重: 1.222 · 1.222
色: 無色透明～淡黄色
BRN: 1770049 · 1770049
安定性: Hygroscopic
InChI: 1S/C6H10Cl3NO/c1-5(2,3)11-4(10)6(7,8)9/h10H,1-3H3
InChIKey: CQXDYHPBXDZWBA-UHFFFAOYSA-N
SMILES: CC(C)(C)OC(=N)C(Cl)(Cl)Cl
CAS データベース: 98946 · 98946-18-0(CAS DataBase Reference)

化学的性質

化学的特性Clear colorless to pale yellow liquid

安全と法規制

GHS分類

GHS Classification · 5 件

Warning

H226 (98%): Flammable liquid and vapor [Warning Flammable liquids]；H302 (88%): Harmful if swallowed [Warning Acute toxicity, oral]；H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]；H319 (100%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]；H335 (98%): May cause respiratory irritation [Warning Specific target organ toxicity, single exposure; Respiratory tract irritation]

P210, P233, P240, P241, P242, P243, P261, P264, P264+P265, P270, P271, P280, P301+P317, P302+P352, P303+P361+P353, P304+P340, P305+P351+P338, P319, P321, P330, P332+P317, P337+P317, P362+P364, P370+P378, P403+P233, P403+P235, P405, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 50 reports by companies from 8 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.；Information may vary between notifications depending on impurities, additives, and other factors. The percentage value in parenthesis indicates the notified classification ratio from companies that provide hazard codes. Only hazard codes with percentage values above 10% are shown. For more detailed information, please visit ECHA C&L website.

危険有害性情報

Hazard Classes and CategoriesFlam. Liq. 3 (98%)；Acute Tox. 4 (88%)；Skin Irrit. 2 (100%)；Eye Irrit. 2 (100%)；STOT SE 3 (98%)

安全データ

F: 10-21
wgk: 3
tsca: No
ridadr: UN 1993 3/PG 3
hs_code: 29252900
risk_code: 10-22-36/37/38
消防法: 危-4-2-III
hazard_code: Xn,Xi
hazard_note: Irritant/Moisture Sensitive
safety_code: 26-37/39-16-36/37-24/25
hazard_class: 3.2
packing_group: III
Hazard Classifications: Acute Tox. 4 OralEye Irrit. 2Flam. Liq. 3Skin Irrit. 2STOT SE 3
ストレージクラス: 3 - Flammable liquids

化学と産業

応用分野 · 1 件

使用tert-Butyl 2,2,2-trichloroacetimidate is used to produce di-tert-butyl peroxide at temperature of -5°C. It may be used in the synthesis of N-α-Fmoc-phospho(1-nitrophenylethyl-2-cyanoethyl)-L-serine, caged building block. It may be used in the conversion of alcohols and carboxylic acids to their respective ethers and esters.

調製方法 · 1 件

製造方法Potassium t-Butoxide (1.68 g, 15 mmol) was dissolved in t-butanol (30 mL) and this solution was added over 15 min to a stirred solution of Trichloroacetonitrile (21.6 g, 15 mL, 15 mmol) in dry diethyl ether (30 mL) cooled to 0 °C under nitrogen. The yellow mixture was allowed to warm to 20 °C over 1 h, and then heated to reflux for 1 h. After the reaction mixture had been cooled to rt, volatiles were removed on the rotary evaporator and the residual oil was dissolved in pentane (30 mL). The solution was filtered and the pentane was removed on the rotary evaporator. The residue was then distilled to yield 23 g (70%), bp 65-69 °C/12 mmHg, which solidified on storage.