Ethyl isocyanatoacetate (HCID 76283)

名称と識別子

優先名称: Ethyl isocyanatoacetate
IUPAC: ethyl 2-isocyanatoacetate
現地名: イソシアナト酢酸エチル
英語名: Ethyl Isocyanatoacetate
分子式: C5H7NO3
分子量: 129.11

名称と別名

Ethyl isocyanatoacetate2949-22-6Isocyanatoacetic acid ethyl esterCarbethoxymethyl isocyanateEthoxycarbonylmethyl isocyanateAcetic acid, isocyanato-, ethyl esterIsocyanatoethyl acetateAcetic acid, 2-isocyanato-, ethyl esterEthyl glycolate isocyanateethyl N-(oxomethylene)glycinateNSC 6276EINECS 220-967-4

名称をさらに表示

イソシアナト酢酸エチルエチル=イソシアナトアセタート2-イソシアナト酢酸エチルETHYL 2-ISOCYANATOACETATEEthyl isocyanotoacetateSM-Ⅱ-1Ethyl isocyanacetateEthyl isocynato acetateethylglycolateisocyanate

NSC 56429AI3-52377DTXSID3062738glycine, N-carbonyl-, ethyl esterACETIC ACID,ISOCYANATO,ETHYL ESTERRefChem:138963DTXCID8038011220-967-4

データベース識別子

CAS: 2949-22-6
PubChem CID: 76283
DTXSID: DTXSID3062738
EC Number: 220-967-4
Nikkaji: J208.648D

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: 4
重原子数: 9
形式電荷: 0
複雑度: 137

物理化学的性質

沸点: 67 · 67-68 °C/11 mmHg (lit.)
比重(密度): 1.151 g/mL · 1.151 g/mL at 25 °C (lit.)
屈折率: 20 · n20/D 1.422(lit.)
闪点: 163 °F · 163 °F
貯蔵温度: 2 · under inert gas (nitrogen or Argon) at 2–8 °C
外見: 液体
比重: 1.151 · 1.151
色: 無色透明
水溶解度: 水と反応する。
BRN: 970503 · 970503
InChI: InChI=1S/C5H7NO3/c1-2-9-5(8)3-6-4-7/h2-3H2,1H3
InChIKey: DUVOZUPPHBRJJO-UHFFFAOYSA-N
SMILES: C(OCC)(=O)CN=C=O
CAS データベース: 2949 · 2949-22-6(CAS DataBase Reference)
EPAの化学物質情報: Acetic acid, isocyanato-, ethyl ester (2949-22-6)

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 (96%): Harmful if swallowed [Warning Acute toxicity, oral]；H315 (96%): Causes skin irritation [Warning Skin corrosion/irritation]；H317 (88%): May cause an allergic skin reaction [Warning Sensitization, Skin]；H319 (98%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]；H334 (98%): May cause allergy or asthma symptoms or breathing difficulties if inhaled [Danger Sensitization, respiratory]；H335 (96%): May cause respiratory irritation [Warning Specific target organ toxicity, single exposure; Respiratory tract irritation]

P233, P260, P261, P264, P264+P265, P270, P271, P272, P280, P284, P301+P317, P302+P352, P304+P340, P305+P351+P338, P319, P321, P330, P332+P317, P333+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 50 reports by companies from 10 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 (96%)；Skin Irrit. 2 (96%)；Skin Sens. 1 (88%)；Eye Irrit. 2 (98%)；Resp. Sens. 1 (98%)；STOT SE 3 (96%)

安全データ

F: 21
wgk: 3
tsca: TSCA listed
rtecs: AI4450000
ridadr: 2206
hs_code: 29291000
risk_code: 36/37/38-42
消防法: 危-4-3-III
hazard_code: Xn,Xi
safety_code: 23-26-36
hazard_class: 6.1
packing_group: III
Hazard Classifications: Acute 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

用途と製造

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

応用分野 · 2 件

用途有機合成原料。

使用Ethyl isocyanate is a carboxylate organic compound and can be used in various chemial synthesis.Ethyl isocyanatoacetate has been used in the preparation of:6-(carboxymethylureido)-(±)-nicotine (CMUNic), nicotine immunogenethyl 8-carbamoyl-4-oxo-3,4-dihydroimidazo[5,1-d]-1,2,3,5-tetrazin-3-ylacetateimidazo[1,2-c]-quinazoline-2,5-(3H,6H)dione