基本情報
- 標準SMILES
CCOC(=S)[S-].[K+]- InChIKey
JCBJVAJGLKENNC-UHFFFAOYSA-M- 分子式
- C3H5KOS2
- 平均分子量
- 160.3 g/mol
- 単同位体質量
- 159.94188846
名称と識別子
- 優先名称
- Potassium ethylxanthate
- IUPAC
- potassium ethoxymethanedithioate
- 現地名
- エチルキサントゲン酸カリウム
- 英語名
- Potassium ethylxanthate
- 分子式
- C3H5KOS2
- 分子量
- 160.3
名称と別名
名称をさらに表示
データベース識別子
- CAS
140-89-6- PubChem CID
- 2735045
- DTXSID
DTXSID6042315- ChEMBL
CHEMBL2380738- UNII
- 1A6K3Y576K
- EC Number
- 205-439-3
- Nikkaji
- J2.025G
物性
構造計算による物性
- 極性表面積
- 42.3 Ų
- 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
- 7
- 形式電荷
- 0
- 複雑度
- 56.9
実験および物理化学的性質
物理化学的性質
- 融点
- 209 · 209-214 °C
- 沸点
- 462.37 ℃[at · 462.37℃[at 101 325 Pa]
- 比重(密度)
- 1 · 1,558 g/cm3
- 蒸気圧
- 0 Pa · 0Pa at 25℃
- 闪点
- 96 °C · 96°C
- 貯蔵温度
- 30 °C · Store below +30°C.
- 溶解性
- アルコール: 可溶(lit.)
- 外見
- 結晶性粉末
- 色
- 黄色
- PH
- 9 · 9-10 (100g/l, H2O, 20℃)
- 水溶解度
- 水に溶ける。
- Merck
- 14 · 14,7696
- BRN
- 3596974 · 3596974
- 安定性
- 安定。強酸、強塩基、強酸化剤とは相容れない。
- InChI
- 1S/C3H6OS2.K/c1-2-4-3(5)6;/h2H2,1H3,(H,5,6);/q;+1/p-1
- InChIKey
- JCBJVAJGLKENNC-UHFFFAOYSA-M
- SMILES
- [K+].CCOC([S-])=S
- LogP
- -2.24 at · -2.24 at 25℃
- CAS データベース
- 140 · 140-89-6(CAS DataBase Reference)
- EPAの化学物質情報
- Potassium ethyl xanthate (140-89-6)
化学的性質
化学的特性Light Green Solid
安全と法規制
GHS分類
GHS Classification
This chemical does not meet GHS hazard criteria for 2.3% (2 of 88) of reports.
Danger
H228 (52.3%): Flammable solid [Danger Flammable solids]
P210, P240, P241, 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, P370+P378, P403+P233, P405, and P501 (click each P-code to see the statement)
Aggregated GHS information provided per 88 reports by companies from 16 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.
Danger
危険有害性情報
Regulatory Information
Chemical: Carbonodithioic acid, O-ethyl ester, potassium salt
Carbonodithioic acid, O-ethyl ester, potassium salt (1:1) is listed on the EPA's Chemical Data Reporting (CDR) system. Manufacturers and importers of Carbonodithioic acid, O-ethyl ester, potassium salt (1:1) are required to report information about their production and use of this chemical to the EPA under the Toxic Substances Control Act (TSCA). (40 eCFR Part 711)
Status: Active Update: 21-08-2018 https://echa.europa.eu/registration-dossier/-/registered-dossier/11851
Hazards Summary
Causes somnolence and respiratory depression in oral lethal-dose studies of mice; Causes excitement and muscle contraction or spasticity in oral lethal-dose studies of rats; Causes changes in erythrocyte counts in 26-week oral studies of rats; [RTECS] A skin and strong eye irritant; Toxic by ingestion; [Alfa Aesar MSDS]
Hazard Classes and Categories
Flam. Sol. 1 (52.3%)
Skin irritation - category 2
CSL Reaction Information
CSL00205
3-[Ethoxylthiocarbonylthio]quinoline; Carbonodithioic acid, O-ethyl S-3-quinolinyl ester + Potassium ethylxanthate + 3-Aminoquinoline
I was attempting to prepare 3-[ethoxy(thiocarbonyl)thio]quinoline by reacting the diazonium salt of 3-aminoquinine with potassium ethyl xanthate when an explosion occurred. Thankfully, the injury I received was minor. I was following the procedure described in the Journal of the Chemical Society, Part III [3, 2384 (1959)] on twice their scale. Jerry March's book "Advanced Organic Chemistry: Reactions, Mechanisms, Structure" (New York: John Wiley & Sons, 1992, 4th edition, page 670) lists the procedure as a customary route for the desired aryl xanthate ester and a convenient method for producing thiophenols. The same procedure is also described in "Organic Syntheses, Collective Volume III" (New York: John Wiley & Sons, page 809. DOI: 10.15227/orgsyn.027.0081), which contains a cautionary note about a reported explosion, although the editors found no unusual reactivity. Since diazo esters were present, the explosion most likely resulted from the diazo ester's tendency to decompose explosively. It is unclear whether the diazo ester is a precursor of the desired product or whether the diazo ester forms through a competitive reaction. The reaction proceeded without event. But unlike the literature preparations, precipitation occurred during product extraction with diethyl ether and was isolated by filtration. A 1H NMR of the wet cake was consistent with the desired structure. The solid was air-dried overnight and weighed 17 g. The detonation occurred when a metal spatula was inserted into the solid. Related work in Tetrahedron Letters [26, 6365 (1985)] successfully demonstrated the safe preparation of diaryl sulfides. However, this was done at 25 ºC (mine at 45 ºC) with care taken to avoid heat, since a reference is cited of an explosion at 60 ºC. Also, the disappearance of the suspected diazo sulfide was monitored by thin layer chromatography, and sluggish reactions were not pushed to conversion. Instead, chromatography was used to remove any intermediates." (reprint of full text)
Explosive
Not Available
In the safety letter above, one substance name - - 3-aminoquinine- may be misspelled. The correct name is 3-Aminoquinoline. See Discussion section of: Cragoe, Edward J., Jr.; Robb, Charles M. 3-Hydroxyquinoline. Org. Synth. 1960, 40, 54. DOI: 10.15227/orgsyn.040.0054
安全データ
- wgk
- 3
- tsca
- TSCA listed
- rtecs
- FG1575000
- ridadr
- 3342
- 毒性
- LD50 orally in Rabbit: 1700 mg/kg
- hs_code
- 29309090
- risk_code
- 36/37/38-22-20/22-11
- 化審法
- (2)-1787
- hazard_code
- Xn,Xi,F
- safety_code
- 37/39-26-37-36-45-36/37-16
- hazard_class
- 4.2
- packing_group
- II
- Hazard Classifications
- Acute Tox. 4 InhalationAcute Tox. 4 OralEye Irrit. 2Flam. Sol. 1Skin Irrit. 2STOT SE 3
- ストレージクラス
- 4.2 - Pyrophoric and self-heating hazardous materials
化学と産業
薬理情報
用途と製造
応用分野
解説potassium O-ethyl dithiocarbonate.C2H5OCS2K(160.31).エチルキサントゲン酸カリウムは,単にキサントゲン酸カリウムとよぶこともある.濃厚なカリウムエチラートのエタノール水溶液と二硫化炭素とを反応させると得られる.無色または淡黄色の結晶.融点約212 ℃(分解).d211.558.水,エタノールに可溶.種々の金属と着色沈殿をつくるので,分析試薬として用いられる.森北出版「化学辞典(第2版)
使用As reagent in analytical chemistry.
調製方法
純化方法Crystallise it from absolute EtOH, ligroin/ethanol or acetone by adding Et2O. Wash it with ether, then dry it in a desiccator. Its solubility in Me2CO is 8% at 25o. [Beilstein 3 H 563, 3 I 196, 3 II 367, 3 III 1101, 3 IV 1274.]
上流・下流製品情報
上流原料
下流製品
サプライヤー50 社
補足説明
定義Colorless or light-yellow crystals. Soluble in water and alcohol; insol- uble in ether.
関連反応
関連ノート
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