Ethyl trichloroacetate (HCID 10588)

名称と識別子

優先名称: Ethyl trichloroacetate
IUPAC: ethyl 2,2,2-trichloroacetate
現地名: トリクロロ酢酸エチル
英語名: Ethyl trichloroacetate
分子式: C4H5Cl3O2
分子量: 191.44

名称と別名

ETHYL TRICHLOROACETATE515-84-4BR8FKN5Z55NSC-8829DTXSID9060158Acetic acid, 2,2,2-trichloro-, ethyl esterRefChem:139064DTXCID9041029208-212-7ethyl 2,2,2-trichloroacetateAcetic acid, trichloro-, ethyl esterMFCD00000795

名称をさらに表示

トリクロロ酢酸エチルエチル=トリクロロアセタートエチル＝トリクロロアセタト2,2,2-トリクロロ酢酸エチルethyl trichloTrichloroacetaRARECHEM AL BI 1451EthyltrichloracetatethyltrichloracetateBiapenem Impurity 45Ethyl trichloroacetatTadalafil Impurity 69

Acetic acid, ester with trichloroethanolTadalafil Impurity 592,2,2-trichloroacetic acid ethyl esterethyl-2,2,2-trichloroacetateSB40694AS-53570SY049287Q27274835

データベース識別子

CAS: 515-84-4
PubChem CID: 10588
DTXSID: DTXSID9060158
UNII: BR8FKN5Z55
EC Number: 208-212-7
Nikkaji: J133.546D

物性

構造計算による物性

XLogP: 2.4
極性表面積: 26.3 Å²
水素結合供与体数: 0
水素結合受容体数: 2
回転可能結合数: 2
重原子数: 9
形式電荷: 0
複雑度: 107

実験および物理化学的性質

SpringerMaterials PropertiesBoiling point

LogP2.39

物理化学的性質

融点: 237 °C · 237 °C
沸点: 168 °C · 168 °C (lit.)
比重(密度): 1.378 g/mL · 1.378 g/mL at 25 °C (lit.)
蒸気圧: 2.34 hPa · 2.34hPa at 25℃
屈折率: 20 · n20/D 1.453(lit.)
闪点: 149 °F · 149 °F
貯蔵温度: 30 °C · Store below +30°C.
溶解性: アルコール：混和性（点灯）
外見: clear liquid
色: Colorless to Almost colorless
水溶解度: 混和しない
Merck: 14 · 14,9627
BRN: 1761567 · 1761567
Dielectric constant: 7.8 · 7.8(20℃)
InChI: 1S/C4H5Cl3O2/c1-2-9-3(8)4(5,6)7/h2H2,1H3
InChIKey: SJMLNDPIJZBEKY-UHFFFAOYSA-N
SMILES: CCOC(=O)C(Cl)(Cl)Cl
LogP: 2.22 at · 2.22 at 25℃
CAS データベース: 515 · 515-84-4(CAS DataBase Reference)
NISTの化学物質情報: Acetic acid, trichloro-, ethyl ester(515-84-4)
EPAの化学物質情報: Acetic acid, trichloro-, ethyl ester (515-84-4)

化学的性質

化学的特性Colorless liquid with a menthol-like odor. It is miscible with ethanol, ether and benzene, but insoluble in water.

安全と法規制

GHS分類

GHS Classification · 4 件

Warning

H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral]

P261, P264, P264+P265, P270, P271, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, P319, P321, P330, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 44 reports by companies from 5 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

危険有害性情報

Regulatory Information · 2 件

Status: Active Update: 28-01-2022 https://echa.europa.eu/registration-dossier/-/registered-dossier/9982

Acetic acid, trichloro-, ethyl ester: Does not have an individual approval but may be used under an appropriate group standard

Hazard Classes and CategoriesAcute Tox. 4 (100%)

安全データ

wgk: 1
tsca: TSCA listed
ridadr: 2810
hs_code: 29154000
risk_code: 22-36/37/38
化審法: (2)-3606
消防法: 危-4-2-III
hazard_code: Xn,Xi
safety_code: 26-37/39-24/25
Hazard Classifications: Acute Tox. 4 OralSkin Irrit. 2
ストレージクラス: 10 - Combustible liquids

化学と産業

用途と製造

General Manufacturing InformationAcetic acid, 2,2,2-trichloro-, ethyl ester: ACTIVE

応用分野

使用Ethyl trichloroacetate was used in the synthesis of dichlorocarbon precursor, phenyl(trichloromethyl)methyl.

一般的な説明Ethyl trichloroacetate undergoes atom-transfer radical addition reaction with styrene catalyzed by the Ru-pentamethylcyclopentadienyl complexes.

調製方法 · 2 件

製造方法Ethyl trichloroacetate is synthesized from trichloroacetic acid and ethyl alcohol by the esterification reaction. synthesis steps: Trichloroacetic acid(TCA), anhydrous ethyl alcohol and sulfuric acid are heated together and refluxed for 6 h. After cooling, the ester layer is separated by pouring into water, neutralized with 5-10% sodium carbonate solution, washed with water and dried overnight with anhydrous calcium chloride. After filtration, distillation was carried out to obtain the finished product. Yield 75%.

純化方法Shake the ester with saturated aqueous Na2CO3 (three times), aqueous 50% CaCl2 (three times), saturated aqueous NaCl (twice), then distil over CaCl2 and redistil it under reduced pressure. [Beilstein 2 IV 514.]