Ethyl 4-isocyanatobutyrate

HCID 3445674CAS 106508-62-7

基本情報

標準SMILES: CCOC(=O)CCCN=C=O
InChIKey: GVDRIEURYWMQNO-UHFFFAOYSA-N
分子式: C7H11NO3
平均分子量: 157.17 g/mol
単同位体質量: 157.07389321

名称と識別子

優先名称: Ethyl 4-isocyanatobutyrate
IUPAC: ethyl 4-isocyanatobutanoate
英語名: ETHYL 4-ISOCYANATOBUTYRATE 97
分子式: C7H11NO3
分子量: 157.17

名称と別名

106508-62-7Ethyl 4-isocyanatobutyrateDTXSID60392534RefChem:344021DTXCID70343395625-405-5Ethyl 4-isocyanatobutanoateMFCD01863579ETHYL 4-ISOCYANATOBUTYRATE 97Ethyl4-isocyanatobutanoateethyl-4-isocyanatobutyrateSCHEMBL49063

名称をさらに表示

ETHYL 4-ISOCYANATOBUTYRATE 97Butanoic acid, 4-isocyanato-, ethyl ester

Ethyl 4-isocyanatobutyrate 97%Ethyl 4-isocyanatobutyrate, 97%GVDRIEURYWMQNO-UHFFFAOYSA-Nisocyanatobutanoic acid ethyl ester4-isocyanato-butyric acid ethyl ester2-PYRIMIDINEMETHANOL,6-HYDROXYAKOS009157160AS-92383

データベース識別子

CAS: 106508-62-7
PubChem CID: 3445674
DTXSID: DTXSID60392534
EC Number: 625-405-5

物性

構造計算による物性

XLogP: 1.5
極性表面積: 55.7 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: 6
重原子数: 11
形式電荷: 0
複雑度: 161

物理化学的性質

沸点: 214 °C · 214 °C (lit.)
比重(密度): 1.065 g/mL · 1.065 g/mL at 25 °C (lit.)
屈折率: 20 · n20/D 1.434(lit.)
闪点: 220 °F · 220 °F
貯蔵温度: 2 · 2-8°C
InChI: 1S/C7H11NO3/c1-2-11-7(10)4-3-5-8-6-9/h2-5H2,1H3
InChIKey: GVDRIEURYWMQNO-UHFFFAOYSA-N
SMILES: CCOC(=O)CCCN=C=O

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, 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 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

Hazard Classes and CategoriesAcute Tox. 4 (100%)

安全データ

wgk: 3
risk_code: 20/21/22-36/37/38
hazard_code: Xn
safety_code: 26-36
Hazard Classifications: Acute Tox. 4 DermalAcute Tox. 4 InhalationAcute Tox. 4 OralEye Irrit. 2Resp. Sens. 1Skin Irrit. 2Skin Sens. 1STOT SE 3
ストレージクラス: 10 - Combustible liquids

化学と産業

応用分野

使用Ethyl 4-isocyanatobutyrate may be used in the synthesis of 1-(3-ethoxycarbonylpropylcarbamoyl)-5-fluorouracil.

一般的な説明Ethyl 4-isocyanatobutyrate can be synthesized by reacting ethyl 4-aminobutyrate hydrochloride with phosgene. Its enthalpy of vaporization at boiling point has been evaluated.