2H-1,4-ベンゾオキサジン-3(4H)-オン

2H-1,4-benzoxazin-3(4H)-one

HCID 72757CAS 5466-88-6

部分構造検索類似構造を探す

基本情報

標準SMILES: O=C1COc2ccccc2N1
InChIKey: QRCGFTXRXYMJOS-UHFFFAOYSA-N
分子式: C8H7NO2
平均分子量: 149.15 g/mol
単同位体質量: 149.04767846

名称と識別子

優先名称: 2H-1,4-benzoxazin-3(4H)-one
IUPAC: 4H-1,4-benzoxazin-3-one
現地名: 2H-1,4-ベンゾオキサジン-3(4H)-オン
英語名: 2H-1,4-Benzoxazin-3(4H)-one
分子式: C8H7NO2
分子量: 149.15

名称と別名

2H-1,4-Benzoxazin-3(4H)-one5466-88-62H-1,4-Benzoxazin-3-one2H-benzo[b][1,4]oxazin-3(4H)-oneQ0QAF5G662NSC-26354DTXSID802031182H-BENZO(B)(1,4)OXAZIN-3(4H)-ONERefChem:484114DTXCID801256092H-1,4-Benzoxazin-3(4H)-one (8CI)628-721-1

名称をさらに表示

3,4-ジヒドロ-2H-1,4-ベンゾオキサジン-3-オン2H-1,4-ベンゾオキサジン-3(4H)-オン2,4-ジヒドロ-3H-1,4-ベンゾオキサジン-3-オン2H-1,4-ベンゾキサジン-3(4H)-オン2,3-ジヒドロ-4H-1,4-ベンゾオキサジン-3-オンAURORA KA-5421OTAVA-BB BB70200412381,4-Benzoxazine-3-oneBENZO[B]MORPHOLIN-3-ONE4H-BENZO[1,4]OXAZIN-3-ONE

4H-1,4-benzoxazin-3-one3-Oxo-4H-benzo[1,4]oxazineMFCD001585363,4-dihydro-2H-1,4-benzoxazin-3-oneNSC26354NSC 263544-AZA-3-CHROMANONESCHEMBL88746

データベース識別子

CAS: 5466-88-6
PubChem CID: 72757
DTXSID: DTXSID80203118
ChEMBL: CHEMBL460153
UNII: Q0QAF5G662
EC Number: 628-721-1
Nikkaji: J81.041J

物性

構造計算による物性

XLogP: 0.9
極性表面積: 38.3 Å²
水素結合供与体数: 1
水素結合受容体数: 2
回転可能結合数: 0
重原子数: 11
形式電荷: 0
複雑度: 169

実験および物理化学的性質

LogP1.31

物理化学的性質

融点: 173 · 173-175 °C(lit.)
沸点: 337.7 · 337.7±31.0 °C(Predicted)
比重(密度): 1.244 · 1.244±0.06 g/cm3(Predicted)
貯蔵温度: Sealed in dry,Room Temperature
溶解性: 25 mg/mL · メタノール：可溶25mg/mL 無色透明
酸解離定数(Pka): 12.89 · 12.89±0.20(Predicted)
外見: フレークまたはパウダー
色: 白から黄褐色へ
InChI: 1S/C8H7NO2/c10-8-5-11-7-4-2-1-3-6(7)9-8/h1-4H,5H2,(H,9,10)
InChIKey: QRCGFTXRXYMJOS-UHFFFAOYSA-N
SMILES: O=C1COc2ccccc2N1
CAS データベース: 5466 · 5466-88-6(CAS DataBase Reference)

化学的性質

化学的特性white to almost white crystalline powder

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 46 reports by companies from 6 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
rtecs: DM3270000
hs_code: 29349990
risk_code: 36/37/38
hazard_code: Xi
safety_code: 26-36-37/39
hazard_class: IRRITANT
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 · 2 件

用途有機合成原料。

一般的な説明2H-1,4-Benzoxazin-3(4H)-one, a benzoxazine derivative, is a heterocyclic building block for various natural and synthetic organic compounds. It has been reported as an intermediate during the biogenesis of cyclic hydoxamic acids in maize. Its standard molar enthalpy of formation and tautomerization energy of its tautomers has been evaluated by calorimetric and computational methods. It has been synthesized by reacting o-aminophenol with chloroacetyl chloride in the presence of butanone and aqueous NaHCO3.