CAS 288-14-2 Isoxazole (HCID 9254)

名称と識別子

優先名称: Isoxazole
IUPAC: 1,2-oxazole
現地名: イソオキサゾール
英語名: Isoxazole
分子式: C3H3NO
分子量: 69.06

名称と別名

ISOXAZOLE288-14-21,2-oxazole1-Oxa-2-azacyclopentadieneIsoxazoles00SRW0M6PWNSC-137774DTXSID7059775CHEBI:35595RefChem:150159DTXCID9037874CHEBI:55373

名称をさらに表示

イソオキサゾールイソキサゾールイソオキサゾール, 99%IsoxazolIsoxazolecIsoxazole>Isoxazole 99%Isoxazole,99%ISOXAZOLE 98+%Isoxazole, 95%

206-018-7IsooxazoleMFCD00003149UNII-00SRW0M6PW2-azafuranEINECS 206-018-7Isoxazole, 99%NSC 137774

データベース識別子

CAS: 288-14-2
PubChem CID: 9254
DTXSID: DTXSID7059775
ChEMBL: CHEMBL13257
ChEBI: CHEBI:35595
UNII: 00SRW0M6PW
EC Number: 206-018-7
Nikkaji: J2.565H

物性

構造計算による物性

XLogP: 0.1
極性表面積: 26 Å²
水素結合供与体数: 0
水素結合受容体数: 2
回転可能結合数: 0
重原子数: 5
形式電荷: 0
複雑度: 30

実験および物理化学的性質

Vapor Pressure45.5 [mmHg]

Physical DescriptionClear light brown liquid; [Sigma-Aldrich MSDS]

Kovats Retention Index590；590

物理化学的性質

融点: -67.1 °C · -67.1°C
沸点: 93 · 93-95 °C(lit.)
比重(密度): 1.078 g/mL · 1.078 g/mL at 25 °C(lit.)
蒸気密度: 2.4 · 2.4 (vs air)
屈折率: 20 · n20/D 1.427(lit.)
闪点: 48 °F · 48 °F
貯蔵温度: 2 · 2-8°C
溶解性: 167 g/リットル · 167g/リットル
酸解離定数(Pka): -2 · -2.0(at 25℃)
外見: clear liquid
色: Colorless to Light yellow
BRN: 103773 · 103773
Henry's Law Constant: 4 · 4.0×10-1 mol/(m3Pa) at 25℃, Duchowicz et al. (2020)
InChI: 1S/C3H3NO/c1-2-4-5-3-1/h1-3H
InChIKey: CTAPFRYPJLPFDF-UHFFFAOYSA-N
SMILES: c1cnoc1
CAS データベース: 288 · 288-14-2(CAS DataBase Reference)
NISTの化学物質情報: Isoxazole(288-14-2)
EPAの化学物質情報: Isoxazole (288-14-2)

化学的性質

化学的特性A colorless liquid resembling pyridine. It is soluble in water at room temperature up to six times its volume.

安全と法規制

GHS分類

GHS Classification · 5 件

Danger

H225 (100%): Highly Flammable liquid and vapor [Danger Flammable liquids]；H314 (69.5%): Causes severe skin burns and eye damage [Danger Skin corrosion/irritation]；H318 (68.9%): Causes serious eye damage [Danger Serious eye damage/eye irritation]

P210, P233, P240, P241, P242, P243, P260, P264, P264+P265, P280, P301+P330+P331, P302+P361+P354, P303+P361+P353, P304+P340, P305+P354+P338, P316, P317, P321, P363, P370+P378, P403+P235, P405, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 151 reports by companies from 5 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

Regulatory InformationIsoxazole: Does not have an individual approval but may be used under an appropriate group standard

Hazards SummarySee 3-Amino-5-methylisoxazole.

Hazard Classes and CategoriesFlam. Liq. 2 (100%)；Skin Corr. 1B (69.5%)；Eye Dam. 1 (68.9%)

法規制情報

Regulatory InformationIsoxazole: Does not have an individual approval but may be used under an appropriate group standard

安全データ

F: 10
wgk: 3
tsca: TSCA listed
ridadr: UN 1993 3/PG 2
hs_code: 29349990
risk_code: 11
消防法: 危-4-1-II
hazard_code: F,Xi
hazard_note: Highly Flammable
safety_code: 16-23/33-33-29-7/9
hazard_class: 3
packing_group: II
Hazard Classifications: Flam. Liq. 2
ストレージクラス: 3 - Flammable liquids

化学と産業

用途と製造

General Manufacturing InformationIsoxazole: ACTIVE

応用分野 · 4 件

解説イソオキサゾール弱塩基性でピリジン様の臭気をもつ液体．沸点95 ℃．森北出版「化学辞典（第2版）

説明Isoxazole, an important class of heterocycles, is a five membered heterocyclic compound that exhibits various pharmacological actions. It is present in some natural products such as ibotenic acid and is also used as a foundation for several drugs such as the COX-2 inhibitor valdecoxib and anti-inflammatory drugs. Isoxazoles are largely applied in the area of pharmaceuticals and therapeutics, including insecticidal, antibacterial, antibiotic, antitumour, antifungal, antituberculosis, anticancer and ulcerogenic. Besides, it has a great effect on reducing blood glucose, eliminating pain, resisting inflammation, killing harmful bacteria, controlling and reducing the risk of HIV.

使用Natural insecticide.

一般的な説明Isoxazole(288-14-2) are described as inhibitors of acetylcholinesterase (AChE). Isoxazole ligands bind to and inhibit the Sxc- antiporter.

調製方法

製造方法Isoxazoles can be synthesized by various methods, such as the 1,3-dipolar cycloaddition reaction of nitrile oxides with alkynes, the reaction of hydroxylamine with 1,3-diketones or propiolic acid derivatives, etc.www.organic-chemistry.org

上流・下流製品情報

上流原料

1,1,3,3-テトラエトキシプロパン塩酸ヒドロキシルアミン

下流製品

ゾニサミド 2-アミノ-5-クロロベンゾフェノン 2-[(2-クロロフェニル)メチル]-4,4-ジメチルイソオキサゾリジン-3-オン 2-アミノ-5-クロロベンゾフェノンオキシム 2'-(メチルアミノ)-5'-クロロベンゾフェノンアセチルスルフイソキサゾールチオりん酸O,O-ジエチルO-(5-クロロ-1-イソプロピル-1H-1,2,4-トリアゾール-3-イル)2-(クロロメチル)-4-フェニル-6-クロロキナゾリン3-オキシドリスペリドンオキサシリンナトリウム一水和物 2-シアノアセトアルデヒド 3-エトキシアクリロニトリル (cis-, trans-混合物)

サプライヤー100 社

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補足説明 · 1 件

定義ChEBI: Isoxazole is a monocyclic heteroarene with a structure consisting of a 5-membered ring containing three carbon atoms and an oxygen and nitrogen atom adjacent to each other. It is the parent of the class of isoxazoles. It is a mancude organic heteromonocyclic parent, a monocyclic heteroarene and a member of isoxazoles.