6-ニトロ-4H-3,1-ベンゾオキサジン-2(1H),4-ジオン

2H-3,1-Benzoxazine-2,4(1H)-dione, 6-nitro-

HCID 20821

ノート反応

部分構造検索類似構造を探す

基本情報

CAS: 4693-02-1
標準SMILES: O=c1[nH]c2ccc([N+](=O)[O-])cc2c(=O)o1
InChIKey: WWUBAHSWMPFIQZ-UHFFFAOYSA-N
分子式: C8H4N2O5
平均分子量: 208.13 g/mol
単同位体質量: 208.01202123

名称と識別子

優先名称: 2H-3,1-Benzoxazine-2,4(1H)-dione, 6-nitro-
IUPAC: 6-nitro-1H-3,1-benzoxazine-2,4-dione
現地名: 6-ニトロ-4H-3,1-ベンゾオキサジン-2(1H),4-ジオン
英語名: 5-NITROISATOIC ANHYDRIDE
分子式: C8H4N2O5
分子量: 208.13

名称と別名

5-Nitroisatoic anhydride4693-02-16-Nitroisatoic anhydride2H-3,1-BENZOXAZINE-2,4(1H)-DIONE, 6-NITRO-6-Nitro-2H-3,1-benzoxazine-2,4(1H)-dioneEINECS 225-151-1NSC 73615BRN 0219188DTXSID70635584-27-00-03332 (Beilstein Handbook Reference)RefChem:484208DTXCID8040519

名称をさらに表示

6-ニトロ-2H-3,1-ベンゾオキサジン-2,4(1H)-ジオン6-ニトロ-4H-3,1-ベンゾオキサジン-2(1H),4-ジオン6-ニトロイサト酸無水物6-ニトロ-1,2-ジヒドロ-4H-3,1-ベンゾオキサジン-2,4-ジオン6-ニトロ-4H-3,1-ベンゾオキサジン-2,4(1H)-ジオン6-ニトロIA6-ニトロ-1,4-ジヒドロ-2H-3,1-ベンゾオキサジン-2,4-ジオン6-nitro-2H-benzo[d][1,3]oxazine-2,4(1H)-dione6-Nitro IA5-Nitroisatoic anhydride 96%4(1h)-dione,6-nitro-2h-1-benzoxazine-26-nitro-1H-3,1-benzoxazine-2,4-quinone

225-151-16-Nitro-1H-benzo[d][1,3]oxazine-2,4-dione5-nitro-isatoic anhydride6-nitro-1H-3,1-benzoxazine-2,4-dioneMFCD00023891NSC-736156-nitro-2,4-dihydro-1H-3,1-benzoxazine-2,4-dioneNCIOpen2_003931

データベース識別子

CAS: 4693-02-1
PubChem CID: 20821
DTXSID: DTXSID7063558
UNII: E3HJ2SF662
EC Number: 225-151-1
Nikkaji: J65.416G

物性

構造計算による物性

XLogP: 0.8
極性表面積: 101 Å²
水素結合供与体数: 1
水素結合受容体数: 5
回転可能結合数: 0
重原子数: 15
形式電荷: 0
複雑度: 323

物理化学的性質

融点: 259 °C · 259 °C
沸点: 347.31 °C · 347.31°C (rough estimate)
比重(密度): 1.623 · 1.623±0.06 g/cm3 (20 ºC 760 Torr)
屈折率: 1.49 · 1.4900 (estimate)
貯蔵温度: Sealed in dry,Room Temperature
酸解離定数(Pka): 9.29 · 9.29±0.20(Predicted)
CAS データベース: 4693 · 4693-02-1(CAS DataBase Reference)
EPAの化学物質情報: 2 H-3,1-Benzoxazine-2,4 · 2H-3,1-Benzoxazine-2,4(1H)-dione, 6-nitro- (4693-02-1)

安全と法規制

GHS分類

GHS Classification · 5 件

Danger

H301 (92.9%): Toxic if swallowed [Danger Acute toxicity, oral]；H319 (100%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]

P264, P264+P265, P270, P280, P301+P316, P305+P351+P338, P321, P330, P337+P317, P405, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 42 reports by companies from 4 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 CategoriesAcute Tox. 3 (92.9%)；Eye Irrit. 2A (100%)

安全データ

tsca: TSCA listed
hs_code: 2934999090

化学と産業

用途と製造

General Manufacturing Information2H-3,1-Benzoxazine-2,4(1H)-dione, 6-nitro-: INACTIVE

調製方法

製造方法5-Nitroisatoic anhydride is prepared from 5-nitro indole (9g) by stirring in a 4:1 mixture of CH3CN/H2O for 1 h at 40℃. 1 H NMR (DMSO-d6): δ12.34 (s, Br., 1H), 8.59 (s Hz, 1H), 8.51 (d, J = 7.8 Hz, 1H), 7.31 (d, J = 8.7 Hz, 1H).