CAS 5100-34-5 Ethyl 3-isocyanatopropanoate (HCID 2733373)

基本情報

CAS: 5100-34-5
標準SMILES: CCOC(=O)CCN=C=O
InChIKey: XBSGYVHOINMTIM-UHFFFAOYSA-N
分子式: C6H9NO3
平均分子量: 143.14 g/mol
単同位体質量: 143.05824315

名称と識別子

優先名称: Ethyl 3-isocyanatopropanoate
IUPAC: ethyl 3-isocyanatopropanoate
現地名: 3‐イソシアナトプロピオン酸エチル
英語名: ETHYL 3-ISOCYANATOPROPIONATE
分子式: C6H9NO3
分子量: 143.14

名称と別名

5100-34-5ethyl 3-isocyanatopropanoatePropanoic acid, 3-isocyanato-, ethyl esterDTXSID50369871RefChem:594998DTXCID50320907627-590-8Ethyl 3-isocyanatopropionateMFCD00078461ethyl N-(oxomethylidene)-beta-alaninateETHYL N-(OXOMETHYLENE)-BETA-ALANINATE(1-ethoxycarbonyl)-ethylisocyanate

名称をさらに表示

3‐イソシアナトプロピオン酸エチル3-イソシアナトプロパン酸エチル3-イソシアナトプロピオン酸エチル, 98%ethyle3-isocyanatopropionateEthyl 3-isocyanatopropionate,98%Ethyl 3-isocyanatopropionate 98%3-IsocyanatopropionicacidethylesterEthyl 3-isocyanatopropionate, 98% 1GR3-isocyanatopropanoic acid ethyl ester

3-ISOCYANATOPROPIONIC ACID ETHYL ESTERethyl-3-isocyanatopropionateethyl3-isocyanatopropanoateSCHEMBL48378ethyl 3-isocyanato-propionateethyl 3-isocyanatopropion-ateethyl-3-isocyanato-propionateXBSGYVHOINMTIM-UHFFFAOYSA-N

データベース識別子

CAS: 5100-34-5
PubChem CID: 2733373
DTXSID: DTXSID50369871
EC Number: 627-590-8

物性

構造計算による物性

XLogP: 1.2
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: 5
重原子数: 10
形式電荷: 0
複雑度: 149

物理化学的性質

沸点: 68 °C · 68 °C (2 mmHg)
比重(密度): 1 · 1,087 g/cm3
屈折率: 1.4275 · 1.4275-1.4295
闪点: 92 °C · 92°C
貯蔵温度: 2 · 2-8°C
外見: 液体
色: 無色透明～黄色
水溶解度: 水と混和しない。
BRN: 1705618 · 1705618
InChI: 1S/C6H9NO3/c1-2-10-6(9)3-4-7-5-8/h2-4H2,1H3
InChIKey: XBSGYVHOINMTIM-UHFFFAOYSA-N
SMILES: CCOC(=O)CCN=C=O
CAS データベース: 5100 · 5100-34-5

化学的性質

化学的特性clear colorless liquid

安全と法規制

GHS分類

GHS Classification · 5 件

Danger

H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral]；H312 (90.9%): Harmful in contact with skin [Warning Acute toxicity, dermal]；H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]；H319 (100%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]；H332 (90.9%): Harmful if inhaled [Warning Acute toxicity, inhalation]；H334 (13.6%): May cause allergy or asthma symptoms or breathing difficulties if inhaled [Danger Sensitization, respiratory]；H335 (100%): May cause respiratory irritation [Warning Specific target organ toxicity, single exposure; Respiratory tract irritation]

P233, P260, P261, P264, P264+P265, P270, P271, P280, P284, P301+P317, P302+P352, P304+P340, P305+P351+P338, P317, P319, P321, P330, P332+P317, P337+P317, P342+P316, P362+P364, P403, P403+P233, 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.；Information may vary between notifications depending on impurities, additives, and other factors. The percentage value in parenthesis indicates the notified classification ratio from companies that provide hazard codes. Only hazard codes with percentage values above 10% are shown. For more detailed information, please visit ECHA C&L website.

危険有害性情報

Hazard Classes and CategoriesAcute Tox. 4 (100%)；Acute Tox. 4 (90.9%)；Skin Irrit. 2 (100%)；Eye Irrit. 2 (100%)；Acute Tox. 4 (90.9%)；Resp. Sens. 1 (13.6%)；STOT SE 3 (100%)

安全データ

wgk: 3
ridadr: 2206
hs_code: 29291090
risk_code: 20/21/22-36/37/38
消防法: 危-4-3-III
hazard_code: Xn,Xi
safety_code: 37/39-36-26-23

化学と産業

応用分野 · 2 件

使用Ethyl 3-isocyanatopropionate can be used to produce 3-[1-(2-dimethylamino-ethylcarbamoyl)-5,6-dimethyl-6H-pyrido[4,3-b]carbazol-9-yloxycarbonylamino]-propionic acid ethyl ester with 9-hydroxy-5,6-dimethyl-6H-pyrido[4,3-b]carbazole-1-carboxylic acid (2-dimethylamino-ethyl)-amide.

一般的な説明Ethyl 3-isocyanatopropionate, also known as ethyl N-(oxomethylene)-β-alaninate, is an aliphatic isocyanate.