ヨード酢酸エチル

Ethyl iodoacetate

HCID 12183CAS 623-48-3

部分構造検索類似構造を探す

基本情報

標準SMILES: CCOC(=O)CI
InChIKey: MFFXVVHUKRKXCI-UHFFFAOYSA-N
分子式: C4H7IO2
平均分子量: 214 g/mol
単同位体質量: 213.94907746

概要

Ethyl iodoacetate is a chemical compound that is a derivative of ethyl acetate. It is a lachrymatory agent.

名称と識別子

優先名称: Ethyl iodoacetate
IUPAC: ethyl 2-iodoacetate
現地名: ヨード酢酸エチル
英語名: Ethyl iodoacetate
分子式: C4H7IO2
分子量: 214

名称と別名

ETHYL IODOACETATEethyl 2-iodoacetate623-48-3Acetic acid, iodo-, ethyl esterEthyl monoiodoacetateIodoacetic acid, ethyl esterIodoacetic acid ethyl esterEINECS 210-796-3Ethylester kyseliny jodoctoveEthylester kyseliny jodoctove [Czech]MFCD00001081NSC 58809

名称をさらに表示

2-ヨード酢酸エチルヨード酢酸エチルs9Rpn6p44.5Ethyliodoacetate,98%ethylmonoiodoacetateIodoacetic acid ethyl

BRN 0741934Acetic acid, 2-iodo-, ethyl esterX9ZR7PV2QFS 9iodo-acetic acid ethyl ester4-02-00-00535 (Beilstein Handbook Reference)NSC-58809ethyliodoacetate

データベース識別子

CAS: 623-48-3
PubChem CID: 12183
DTXSID: DTXSID5060770
UNII: X9ZR7PV2QF
EC Number: 210-796-3
Nikkaji: J54.938J

物性

構造計算による物性

XLogP: 1.2
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: 7
形式電荷: 0
複雑度: 62.7

実験および物理化学的性質

Chemical ClassesOther Classes -> Halogenated Esters

SpringerMaterials PropertiesBoiling point

Physical DescriptionClear dark brown liquid; [Sigma-Aldrich MSDS]

物理化学的性質

融点: 25 °C · <25 °C
沸点: 179 · 179-180 °C(lit.)
比重(密度): 1.808 g/mL · 1.808 g/mL at 25 °C(lit.)
屈折率: 20 · n20/D 1.503(lit.)
闪点: 170 °F · 170 °F
貯蔵温度: 2 · 2-8°C
外見: 液体
色: クリアライトイエロー～オレンジ
水溶解度: 水に不溶。
BRN: 741934 · 741934
InChI: 1S/C4H7IO2/c1-2-7-4(6)3-5/h2-3H2,1H3
InChIKey: MFFXVVHUKRKXCI-UHFFFAOYSA-N
SMILES: CCOC(=O)CI
CAS データベース: 623 · 623-48-3(CAS DataBase Reference)
EPAの化学物質情報: Acetic acid, iodo-, ethyl ester (623-48-3)

化学的性質

化学的特性clear light yellow to orange liquid

安全と法規制

GHS分類

GHS Classification · 4 件

Danger

H300 (97.7%): Fatal if swallowed [Danger Acute toxicity, oral]

P260, P264, P270, P280, P301+P316, P301+P330+P331, P302+P361+P354, P304+P340, P305+P354+P338, P316, P321, P330, P363, P405, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 44 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

Regulatory InformationEthyl iodoacetate: Does not have an individual approval but may be used under an appropriate group standard

Hazards Summary · 1 件

Causes altered sleep time (including change in righting reflex), somnolence, and convulsions in oral lethal-dose studies of mice and rats; [RTECS] Causes burns and lachrymation; Inhalation may cause corrosive injuries to upper respiratory tract and lungs; Highly toxic by ingestion; [Sigma-Aldrich MSDS]

Hazard Classes and CategoriesAcute Tox. 2 (97.7%)

毒性情報

Adverse EffectsDermatotoxin - Skin burns.

Carcinogen ClassificationNo indication of carcinogenicity to humans (not listed by IARC).

安全データ

F: 8-19
wgk: 3
tsca: TSCA listed
rtecs: AI3575000
ridadr: UN 2922 8/PG 2
hs_code: 29159000
risk_code: 25-34
安衛法: 57,57-2
消防法: 危-4-3-III
hazard_code: T
safety_code: 26-36/37/39-45
hazard_class: 6.1
packing_group: II
Hazard Classifications: Acute Tox. 2 OralEye Dam. 1Skin Corr. 1B
ストレージクラス: 6.1A - Combustible acute toxic Cat. 1 and 2very toxic hazardous materials

化学と産業

用途と製造

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

応用分野

使用Ethyl iodoacetate was used in the synthesis of trans-2,3-disubstituted indolines by reacting with 1-azido-2-allylbenzene derivatives via a diastereoselective radical cascade.