3,5-ジメチルイソオキサゾール-4-カルボニルクロリド

3,5-Dimethylisoxazole-4-carbonyl Chloride

HCID 2736265CAS 31301-45-8

部分構造検索類似構造を探す

基本情報

標準SMILES: Cc1noc(C)c1C(=O)Cl
InChIKey: MPYGFFPGJMGVSW-UHFFFAOYSA-N
分子式: C6H6ClNO2
平均分子量: 159.57 g/mol
単同位体質量: 159.0087061

名称と識別子

優先名称: 3,5-Dimethylisoxazole-4-carbonyl Chloride
IUPAC: 3,5-dimethyl-1,2-oxazole-4-carbonyl chloride
現地名: 3,5-ジメチルイソオキサゾール-4-カルボニルクロリド
英語名: 3,5-Dimethylisoxazole-4-carbonyl chloride
分子式: C6H6ClNO2
分子量: 159.57

名称と別名

3,5-dimethylisoxazole-4-carbonyl chloride31301-45-8DTXSID00371242RefChem:271964DTXCID20322276673-076-13,5-dimethyl-1,2-oxazole-4-carbonyl chlorideMFCD00052555dimethyl-1,2-oxazole-4-carbonyl chloride4-Isoxazolecarbonyl chloride, 3,5-dimethyl-3,5-dimethylisoxasole-4-carbonyl chloride3,5-dimethylisoxazole-4-carbonylchloride

名称をさらに表示

3,5-ジメチルイソオキサゾール-4-カルボニルクロリド3,5-ジメチル-4-イソオキサゾールカルボニル=クロリドBUTTPARK 27\08-44TIMTEC-BB SBB0054653,5-Dimethylisoxazole-4-carbonyl c3,5-Dimethylisoxazole-4-carbonylhloride5-Dimethylisoxazole-4-carbonyl chloride3,5-Dimethylisoxazole-4-carbnyl chloride

3,5-dimethyl-4-isoxazolecarbonyl chloride3,5-Dimethyl-isoxazole-4-carbonyl chlorideD4706SCHEMBL193631MPYGFFPGJMGVSW-UHFFFAOYSA-NALBB-010038BBL037778SBB005465

データベース識別子

CAS: 31301-45-8
PubChem CID: 2736265
DTXSID: DTXSID00371242
EC Number: 673-076-1
Nikkaji: J1.581.245A

物性

構造計算による物性

XLogP: 1.7
極性表面積: 43.1 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: 1
重原子数: 10
形式電荷: 0
複雑度: 151

物理化学的性質

沸点: 90 °C · 90°C 15mm
比重(密度): 1.282 · 1.282±0.06 g/cm3(Predicted)
屈折率: 1.496 to · 1.4960 to 1.5000
酸解離定数(Pka): -2.98 · -2.98±0.28(Predicted)
外見: clear liquid
色: Colorless to Light orange to Yellow
水溶解度: 水と反応する。
CAS データベース: 31301 · 31301-45-8(CAS DataBase Reference)

化学的性質

化学的特性Colorless to light yellow liquid

安全と法規制

GHS分類

GHS Classification · 5 件

Danger

H290 (12.5%): May be corrosive to metals [Warning Corrosive to Metals]；H314 (100%): Causes severe skin burns and eye damage [Danger Skin corrosion/irritation]；H318 (12.5%): Causes serious eye damage [Danger Serious eye damage/eye irritation]；H335 (25%): May cause respiratory irritation [Warning Specific target organ toxicity, single exposure; Respiratory tract irritation]

P234, P260, P261, P264, P264+P265, P271, P280, P301+P330+P331, P302+P361+P354, P304+P340, P305+P354+P338, P316, P317, P319, P321, P363, P390, P403+P233, P405, P406, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 8 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

Hazard Classes and CategoriesMet. Corr. 1 (12.5%)；Skin Corr. 1B (100%)；Eye Dam. 1 (12.5%)；STOT SE 3 (25%)

安全データ

ridadr: 3265
hs_code: 29349990
risk_code: 34-36
消防法: 危-4-3-III
hazard_code: C,Xi
hazard_note: Irritant
safety_code: 26-36/37/39-26/36/37/39/45/60-20-45-25
hazard_class: 8
packing_group: II

化学と産業

上流・下流製品情報

上流原料

アセト酢酸エチル塩化ホスホリルトリエチルアミンクロロホルムベンゼン塩酸水酸化ナトリウム塩化スルフィニルピロリジンニトロエタン

下流製品

4-Isoxazolecarboxamide,N,N,3,5-tetramethyl-(9CI)

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