Ethyl isothiocyanatoformate (HCID 85320)

名称と識別子

優先名称: Ethyl isothiocyanatoformate
IUPAC: ethyl N-(sulfanylidenemethylidene)carbamate
現地名: エトキシカルボニルイソチオシアナート
英語名: Ethoxycarbonyl Isothiocyanate
分子式: C4H5NO2S
分子量: 131.15

名称と別名

Ethyl isothiocyanatoformateCarbon(isothiocyanatidic) acid, ethyl esterEINECS 240-318-9DTXSID50167253NSC 158480RefChem:596237DTXCID3089744240-318-9Ethoxycarbonyl isothiocyanate16182-04-0Carbethoxy isothiocyanateEthoxycarbonylisothiocyanate

名称をさらに表示

エトキシカルボニルイソチオシアナート(エトキシオキソメチル)イソチオシアナートエトキシ(オキソ)メチルイソチオシアナートイソチオシアノぎ酸エチルイソチオシアナトぎ酸エチルイソチオシアナト蟻酸エチルイソチオシアン酸エトキシカルボニル炭素(イソチオシアナチジン)酸エチルエステルエチル N-カルボチオイルカルバマートCARBETHOXYISOTHIOCYANATEEthoxycarbonyl Mustard OilETHYL ISOTHIOCYANATOFORMATE,98%Ethyl isothiocyanatidocarbonate

ethyl N-(sulfanylidenemethylidene)carbamateETHYL CARBONISOTHIOCYANATIDATEO-ethyl carbonisothiocyanatidateCarbon(isothiocyanatidic)acid Ethyl EsterMFCD00004814carbonisothiocyanatidic acid, ethyl-NSC-158480ethyl N-carbothioylcarbamate

データベース識別子

CAS: 16182-04-0
PubChem CID: 85320
DTXSID: DTXSID50167253
UNII: WQY39AV49E
EC Number: 240-318-9
Nikkaji: J281J

物性

構造計算による物性

XLogP: 2.3
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: 3
回転可能結合数: 2
重原子数: 8
形式電荷: 0
複雑度: 128

物理化学的性質

沸点: 56 °C18 · 56 °C18 mm Hg(lit.)
比重(密度): 1.112 g/mL · 1.112 g/mL at 25 °C(lit.)
屈折率: 20 · n20/D 1.500(lit.)
闪点: 123 °F · 123 °F
貯蔵温度: 2 · 2-8°C
溶解性: クロロホルム、エーテルに可溶。
外見: 油
比重: 1.112 · 1.112
色: ライトイエロー
BRN: 606091 · 606091
InChI: InChI=1S/C4H5NO2S/c1-2-7-4(6)5-3-8/h2H2,1H3
InChIKey: BDTDECDAHYOJRO-UHFFFAOYSA-N
SMILES: C(N=C=S)(=O)OCC
CAS データベース: 16182 · 16182-04-0(CAS DataBase Reference)

化学的性質

化学的特性Light Yellow Oil

安全と法規制

GHS分類

GHS Classification · 4 件

Danger

H226 (100%): Flammable liquid and vapor [Warning Flammable liquids]

P210, P233, P240, P241, P242, P243, P260, P261, P264, P264+P265, P271, P272, P280, P284, P302+P352, P303+P361+P353, P304+P340, P305+P351+P338, P316, P319, P321, P332+P317, P333+P317, P337+P317, P342+P316, P362+P364, P370+P378, P403, P403+P233, P403+P235, P405, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 51 reports by companies from 10 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

危険有害性情報

Regulatory InformationCarbon(isothiocyanatidic) acid, ethyl ester: Does not have an individual approval but may be used under an appropriate group standard

Hazard Classes and CategoriesFlam. Liq. 3 (100%)

安全データ

F: 9-13-19-21
wgk: 3
ridadr: UN 2929 6.1/PG 2
hs_code: 29309090
risk_code: 23-36/37/38-42
消防法: 危-4-2-III
hazard_code: T,Xi
safety_code: 23-26-36/37/39-45
hazard_class: 3
packing_group: III
Hazard Classifications: Acute Tox. 3 InhalationEye Irrit. 2Flam. Liq. 3Resp. Sens. 1Skin Irrit. 2Skin Sens. 1STOT SE 3
ストレージクラス: 3 - Flammable liquids

化学と産業

応用分野 · 2 件

使用Versatile reagent for organic synthesis.Ethoxycarbonyl isothiocyanate is used as a building block in the synthesis of various heterocycles. It is also used for the synthesis of 1,2,4-oxadiazolidine-3,5-dione. It is used as an important raw material and intermediate used in organic Synthesis, pharmaceuticals, agrochemicals and dyestuff.

一般的な説明Ethoxycarbonyl isothiocyanate reacts with 2-amino-tetrahydrobenzo[b]thiophene derivatives to yield tetrahydrobenzo[b]thiophen-2-thiourea derivatives.