クロロジフルオロ酢酸エチル

Acetic acid, 2-chloro-2,2-difluoro-, ethyl ester

HCID 67843

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基本情報

CAS: 383-62-0
標準SMILES: CCOC(=O)C(F)(F)Cl
InChIKey: GVCAWQUJCHZRCB-UHFFFAOYSA-N
分子式: C4H5ClF2O2
平均分子量: 158.53 g/mol
単同位体質量: 157.99461352

名称と識別子

優先名称: Acetic acid, 2-chloro-2,2-difluoro-, ethyl ester
IUPAC: ethyl 2-chloro-2,2-difluoroacetate
現地名: クロロジフルオロ酢酸エチル
英語名: Chlorodifluoroacetic acid ethyl ester
分子式: C4H5ClF2O2
分子量: 158.53

名称と別名

Ethyl chlorodifluoroacetate383-62-0ethyl 2-chloro-2,2-difluoroacetateEthyl chlorodifluoroethanoateAcetic acid, chlorodifluoro-, ethyl esterAcetic acid, 2-chloro-2,2-difluoro-, ethyl esterEINECS 206-850-0NSC 62664DTXSID7059935GVCAWQUJCHZRCB-UHFFFAOYSA-RefChem:552136DTXCID1039472

名称をさらに表示

クロロジフルオロ酢酸エチルジフルオロクロロ酢酸エチルクロロ(ジフルオロ)酢酸エチルエチル 2-クロロ-2,2-ジフルオロアセタートDifluorochlorateEthylchlorodifluoroacetate,98%Ethyl chloroacetatetwo fluorineEthyl chlorodifluoroacetate 98%Ethyl Chlorodifluoroacetate >chlorodifluoro-aceticaciethylester

206-850-0InChI=1/C4H5ClF2O2/c1-2-9-3(8)4(5,6)7/h2H2,1H3Chlorodifluoroacetic Acid Ethyl EsterC4H5ClF2O2ethyl chloro(difluoro)acetateethyl difluorochloroacetateMFCD00013662NSC-62664

データベース識別子

CAS: 383-62-0
PubChem CID: 67843
DTXSID: DTXSID7059935
UNII: T9UF4Y3QMS
EC Number: 206-850-0
Nikkaji: J213.612K

物性

構造計算による物性

XLogP: 1.4
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: 4
回転可能結合数: 3
重原子数: 9
形式電荷: 0
複雑度: 115

物理化学的性質

沸点: 96 · 96-97.5 °C (lit.)
比重(密度): 1.252 g/mL · 1.252 g/mL at 25 °C (lit.)
屈折率: 20 · n20/D 1.358(lit.)
闪点: 65 °F · 65 °F
貯蔵温度: 2 · 2-8°C
溶解性: Chloroform (Sparingly), Ethyl Acetate (Sparingly)
外見: clear liquid
色: Colorless to Almost colorless
比重: 1.252 · 1.252
BRN: 1761413 · 1761413
InChI: InChI=1S/C4H5ClF2O2/c1-2-9-3(8)4(5,6)7/h2H2,1H3
InChIKey: GVCAWQUJCHZRCB-UHFFFAOYSA-N
SMILES: C(OCC)(=O)C(Cl)(F)F
CAS データベース: 383 · 383-62-0(CAS DataBase Reference)
EPAの化学物質情報: Acetic acid, chlorodifluoro-, ethyl ester (383-62-0)

化学的性質

化学的特性clear colorless liquid

安全と法規制

GHS分類

GHS Classification · 4 件

Danger

H225 (100%): Highly Flammable liquid and vapor [Danger Flammable liquids]

P210, P233, P240, P241, P242, P243, P260, P264, P264+P265, P280, P301+P330+P331, P302+P361+P354, P303+P361+P353, P304+P340, P305+P354+P338, P316, P317, P321, P363, P370+P378, P403+P235, P405, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 47 reports by companies from 4 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

危険有害性情報

Hazard Classes and CategoriesFlam. Liq. 2 (100%)

安全データ

wgk: 3
tsca: TSCA listed
ridadr: UN 2924 3/PG 2
hs_code: 29159000
risk_code: 11-34-20/21/22
消防法: 危-4-2-III
hazard_code: F,C,Xi
hazard_note: Flammable
safety_code: 16-26-27-36/37/39-45
hazard_class: 3
packing_group: II
Hazard Classifications: Eye Dam. 1Flam. Liq. 2Skin Corr. 1B
ストレージクラス: 3 - Flammable liquids

化学と産業

用途と製造

General Manufacturing InformationAcetic acid, 2-chloro-2,2-difluoro-, ethyl ester: ACTIVE

応用分野 · 3 件

用途有機合成原料。

使用Ethyl chlorodifluoroacetate (ECDFA) may be used as a starting reagent in the synthesis of 3-gem-difluoro-2-ethoxy allylic alcohols.

一般的な説明Ethyl chlorodifluoroacetate (ECDFA) undergoes Reformatskii reaction with various aldehydes in DMF. It reacts with phenylacetylene to afford ethyl α,αdifluoro-4-phenyl-3-butenoates.