Acetic acid, 2-isothiocyanato-, ethyl ester (HCID 32202)

名称と識別子

優先名称: Acetic acid, 2-isothiocyanato-, ethyl ester
IUPAC: ethyl 2-isothiocyanatoacetate
現地名: イソチオシアナト酢酸エチル
英語名: ETHYL ISOTHIOCYANATOACETATE
分子式: C5H7NO2S
分子量: 145.18

名称と別名

Ethyl isothiocyanatoacetate24066-82-8Ethyl 2-isothiocyanatoacetateEthyl isothiocyanoacetateCarbethoxymethyl isothiocyanateCarboethoxymethyl isothiocyanateACETIC ACID, ISOTHIOCYANATO-, ETHYL ESTERBRN 0507542Acetic acid, 2-isothiocyanato-, ethyl ester2-04-00-00800 (Beilstein Handbook Reference)DTXSID40885252RefChem:552161

名称をさらに表示

イソチオシアナト酢酸エチルエチル=イソチオシアナトアセタートN-(チオキソメチレン)グリシンエチルイソチオシアノ酢酸エチルエトキシカルボニルメチルイソチオシアナート2-イソチオシアナト酢酸エチルエチル 2-イソチオシアナトアセタートGLYNCSETHYL ISOTHIOCYANATOIsothiocyanoacetic acid ethylEthylIsothiocyanatoacetate>carbethoxymethylisothiocyanate2-Ethyl isothiocyanate acetate

DTXCID801024643417-720-1607-312-1ethoxycarbonylmethylisothiocyanateMFCD00060677Ethoxycarbonylmethyl IsothiocyanateIsothiocyanatoacetic Acid Ethyl Esterethyl-2-isothiocyanato acetate

データベース識別子

CAS: 24066-82-8
PubChem CID: 32202
DTXSID: DTXSID40885252
EC Number: 417-720-1、607-312-1
Nikkaji: J54.941J

物性

構造計算による物性

XLogP: 2.1
極性表面積: 70.8 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: 4
重原子数: 9
形式電荷: 0
複雑度: 140

物理化学的性質

沸点: 104 · 104-106 °C/7 mmHg (lit.)
比重(密度): 1.171 g/mL · 1.171 g/mL at 25 °C (lit.)
屈折率: 20 · n20/D 1.502(lit.)
闪点: 228 °F · 228 °F
貯蔵温度: 2 · 2-8°C
外見: clear liquid
色: Colorless to Red to Green
比重: 1.171 · 1.171
InChI: InChI=1S/C5H7NO2S/c1-2-8-5(7)3-6-4-9/h2-3H2,1H3
InChIKey: IYPSSPPKMLXXRN-UHFFFAOYSA-N
SMILES: C(OCC)(=O)CN=C=S
CAS データベース: 24066 · 24066-82-8(CAS DataBase Reference)
EPAの化学物質情報: Acetic acid, isothiocyanato-, ethyl ester (24066-82-8)

安全と法規制

GHS分類

GHS Classification · 6 件

Warning

H302 (97.8%): Harmful if swallowed [Warning Acute toxicity, oral]

P261, P264, P264+P265, P270, P271, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, P317, 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 45 reports by companies from 6 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

Danger

H301 (50%): Toxic if swallowed [Danger Acute toxicity, oral]

危険有害性情報

Regulatory Information · 2 件

PMN - indicates a commenced PMN (Pre-Manufacture Notices) substance.

Status: No longer Valid Update: 10-11-2008 https://echa.europa.eu/registration-dossier/-/registered-dossier/8413

Hazard Classes and Categories · 2 件

Acute Tox. 3 (50%)

Acute Tox. 4 (97.8%)

安全データ

wgk: 3
tsca: TSCA listed
rtecs: AI5020000
ridadr: UN 2810 6.1/PG 2
毒性: rat,LDLo,subcutaneous,350mg/kg (350mg/kg),PERIPHERAL NERVE AND SENSATION: FLACCID PARALYSIS WITHOUT ANESTHESIA (USUALLY NEUROMUSCULAR BLOCKAGE)LUNGS, THORAX, OR RESPIRATION: RESPIRATORY DEPRESSIONBEHAVIORAL: CONVULSIONS OR EFFECT ON SEIZURE THRESHOLD,Archives Internationales de Pharmacodynamie et de Therapie. Vol. 35, Pg. 314, 1929.
hs_code: 29309090
risk_code: 20/21/22-36/37/38
消防法: 危-4-3-III
hazard_code: Xn
safety_code: 26-36/37/39
hazard_class: IRRITANT-HARMFUL
packing_group: III
Hazard Classifications: Acute Tox. 4 DermalAcute Tox. 4 InhalationAcute Tox. 4 OralEye Irrit. 2Skin Irrit. 2STOT SE 3
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-isothiocyanato-, ethyl ester: ACTIVE

応用分野 · 2 件

用途有機合成原料。

使用Ethyl isothiocyanatoacetate has been used in the synthesis of:fused pyrimidinesethyl (3-substituted 5-thioxo-1,2,4-triazolin-4-yl)acetates via addition-cyclization reaction with carboxylic acid hydrazides in the presence of sodium ethoxide3-O-amino-2-thiohydantoinsquinazoline, benzothienopyrimidine and benzofuropyrimidinethiazolo[5,4-d]thiazole