CAS 1123-49-5 3,5-Dimethyl-4-nitroisoxazole (HCID 261410)

基本情報

CAS: 1123-49-5
標準SMILES: Cc1noc(C)c1[N+](=O)[O-]
InChIKey: PMQFLWLYAXYFHG-UHFFFAOYSA-N
分子式: C5H6N2O3
平均分子量: 142.11 g/mol
単同位体質量: 142.03784205

名称と識別子

優先名称: 3,5-Dimethyl-4-nitroisoxazole
IUPAC: 3,5-dimethyl-4-nitro-1,2-oxazole
現地名: 3,5-ジメチル-4-ニトロイソオキサゾール
英語名: 3,5-Dimethyl-4-nitroisoxazole
分子式: C5H6N2O3
分子量: 142.11

名称と別名

3,5-Dimethyl-4-nitroisoxazole1123-49-5Isoxazole, 3,5-dimethyl-4-nitro-DTXSID70294010RefChem:91589DTXCID30245149626-617-0InChI=1/C5H6N2O3/c1-3-5(7(8)9)4(2)10-6-3/h1-2HPMQFLWLYAXYFHG-UHFFFAOYSA-N3,5-dimethyl-4-nitro-1,2-oxazoleMFCD000516563,5-Dimethyl-4-nitro-isoxazole

名称をさらに表示

3,5-ジメチル-4-ニトロイソオキサゾール3,5-ジメチル-4-ニトロ-1,2-オキサゾールAKOS B022232-4-nitroisoxazoLART-CHEM-BB B0222325-DIMETHYL-4-NITROISOXAZOLE3,5-Dimethyl-4-nitroisoxazole>Isoxazole, 3,5-dimethyl-4-nitro-3,5-DIMETHYL-4-NITROISOXAZOLE 98%3,5-Dimethyl-4-nitroisoxazole ,98%

4-nitro-3,5-dimethylisoxazoleSCHEMBL1328626Isoxazole,5-dimethyl-4-nitro-AC1721NSC-93420SY033605CS-0085266Q63398662

データベース識別子

CAS: 1123-49-5
PubChem CID: 261410
DTXSID: DTXSID70294010
ChEMBL: CHEMBL109851
UNII: 9C9M8LYU56
EC Number: 626-617-0
Nikkaji: J46.505D

物性

構造計算による物性

XLogP: 1
極性表面積: 71.9 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: 0
重原子数: 10
形式電荷: 0
複雑度: 144

物理化学的性質

融点: 67 · 67-69 °C (lit.)
沸点: 241.4 ℃ · 241.4℃
比重(密度): 1.293 · 1.293
闪点: 99.8 ℃ · 99.8℃
貯蔵温度: Sealed in dry,Room Temperature
溶解性: soluble in Methanol
外見: powder to crystal
酸解離定数(Pka): -3.68 · -3.68±0.28(Predicted)
色: White to Light yellow
InChI: 1S/C5H6N2O3/c1-3-5(7(8)9)4(2)10-6-3/h1-2H3
InChIKey: PMQFLWLYAXYFHG-UHFFFAOYSA-N
SMILES: Cc1noc(C)c1[N+]([O-])=O

化学的性質

化学的特性White to off-white solid

安全と法規制

GHS分類

GHS Classification · 4 件

Warning

H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]

P261, P264, P264+P265, P271, P280, P302+P352, P304+P340, P305+P351+P338, P319, P321, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 41 reports by companies from 4 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

危険有害性情報

Hazard Classes and CategoriesSkin Irrit. 2 (100%)

安全データ

wgk: 3
hs_code: 29339900
risk_code: 36/37/38
hazard_code: Xi
safety_code: 26-37/39
Hazard Classifications: Eye Irrit. 2Skin Irrit. 2STOT SE 3
ストレージクラス: 11 - Combustible Solids

化学と産業

応用分野 · 1 件

使用3,5-Dimethyl-4-nitroisoxazole was used in the synthesis of:series of methylene bis-isoxazolo[4,5-b]azepines, via reaction with methylene bis-chalconesphenylmethylene bis-isoxazolo[4,5-b]azepine derivatives3-arylglutaric acids, bis-isoxazoles and bis-pyrazoles

上流・下流製品情報

上流原料

ジクロロカルシウム 3,5-ジメチルイソオキサゾールジエチルエーテル (無水)硝酸硫酸水素

下流製品

3,5-ジメチル-4-ニトロピラゾール 5-Isoxazolecarboxaldehyde,3-methyl-4-nitro-(7CI,8CI,9CI)

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化合物ノート

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