ジクロロ酢酸エチル

Ethyl dichloroacetate

HCID 10808CAS 535-15-9

部分構造検索類似構造を探す

基本情報

標準SMILES: CCOC(=O)C(Cl)Cl
InChIKey: IWYBVQLPTCMVFO-UHFFFAOYSA-N
分子式: C4H6Cl2O2
平均分子量: 156.99 g/mol
単同位体質量: 155.97448479

名称と識別子

優先名称: Ethyl dichloroacetate
IUPAC: ethyl 2,2-dichloroacetate
現地名: ジクロロ酢酸エチル
英語名: ETHYL DICHLOROACETATE
分子式: C4H6Cl2O2
分子量: 157

名称と別名

ETHYL DICHLOROACETATEAcetic acid, 2,2-dichloro-, ethyl esterAI3-28936EINECS 208-611-6NSC 27788DTXSID7060205RefChem:138911DTXCID4041448208-611-6InChI=1/C4H6Cl2O2/c1-2-8-4(7)3(5)6/h3H,2H2,1HIWYBVQLPTCMVFO-UHFFFAOYSA-N535-15-9

名称をさらに表示

ジクロロ酢酸エチルDICHLOROACETIC ACID ETHYL ESTERETHYL DICHLOROACETATE FOR SYNTHESISNSC 6748EthyldichloracetatRARECHEM AL BI 0385ethyl 1,1-dichloroacetate

Ethyl 2,2-dichloroacetateAcetic acid, dichloro-, ethyl esterDichloroacetic acid, ethyl esterEthyl dichloroethanoateGZT46P7R49MFCD00018858NSC-27788Ethyldichloroacetate

データベース識別子

CAS: 535-15-9
PubChem CID: 10808
DTXSID: DTXSID7060205
UNII: GZT46P7R49
EC Number: 208-611-6
Nikkaji: J133.516B

物性

構造計算による物性

XLogP: 1.8
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: 3
重原子数: 8
形式電荷: 0
複雑度: 82.1

実験および物理化学的性質

SpringerMaterials PropertiesBoiling point

物理化学的性質

沸点: 54 · 54-55 °C11 mm Hg(lit.)
比重(密度): 1.28 g/mL · 1.28 g/mL at 20 °C(lit.)
屈折率: 20 · n20/D 1.438
闪点: 62 °C · 62 °C
外見: liquid
色: Clear, colourless
BRN: 773995 · 773995
Dielectric constant: 10 · 10.0(22℃)
InChI: 1S/C4H6Cl2O2/c1-2-8-4(7)3(5)6/h3H,2H2,1H3
InChIKey: IWYBVQLPTCMVFO-UHFFFAOYSA-N
SMILES: CCOC(=O)C(Cl)Cl
EPAの化学物質情報: Acetic acid, dichloro-, ethyl ester (535-15-9)

安全と法規制

GHS分類

GHS Classification · 4 件

Warning

H312 (97.5%): Harmful in contact with skin [Warning Acute toxicity, dermal]

P261, P264+P265, P271, P280, P302+P352, P304+P340, P305+P351+P338, P317, P319, P321, P337+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

Regulatory Information · 2 件

Chemical: Acetic acid, dichloro-, ethyl ester

Ethyl dichloroacetate: Does not have an individual approval but may be used under an appropriate group standard

Hazard Classes and CategoriesAcute Tox. 4 (97.5%)

安全データ

wgk: 3
tsca: TSCA listed
ridadr: UN 2810 6.1/PG 3
hs_code: 2915907098
risk_code: 20/21-36/37
hazard_code: Xn
safety_code: 23-26-36
Hazard Classifications: Acute Tox. 4 DermalEye Irrit. 2STOT SE 3
ストレージクラス: 6.1C - Combustible acute toxic Cat.3toxic compounds or compounds which causing chronic effects

化学と産業

用途と製造

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

応用分野

使用Ethyl dichloroacetate may be used in the synthesis of α-halo-carboxylic acid ester.

一般的な説明Ethyl dichloroacetate is an ester and its base catalyzed hydrolysis has been reported.

調製方法

純化方法Shake the ester with aqueous 3% NaHCO3 to remove free acid, wash with distilled water, dry for 3 days with CaSO4 and distil it under reduced pressure. [Beilstein 2 IV 501.]