CAS 195986-91-5 6-hydroxy-2,4-dihydro-1H-3,1-benzoxazine-2,4-dione (HCID 2759315)

基本情報

CAS: 195986-91-5
標準SMILES: O=c1[nH]c2ccc(O)cc2c(=O)o1
InChIKey: JYDXUDOZEQAXBH-UHFFFAOYSA-N
分子式: C8H5NO4
平均分子量: 179.13 g/mol
単同位体質量: 179.02185764

名称と識別子

優先名称: 6-hydroxy-2,4-dihydro-1H-3,1-benzoxazine-2,4-dione
IUPAC: 6-hydroxy-1H-3,1-benzoxazine-2,4-dione
現地名: 5-ヒドロキシイサト酸無水物
英語名: 5-Hydroxy isatoic anhydride
分子式: C8H5NO4
分子量: 179.13

名称と別名

6-HYDROXY-2,4-DIHYDRO-1H-3,1-BENZOXAZINE-2,4-DIONERefChem:543359672-314-15-Hydroxy isatoic anhydride195986-91-56-hydroxy-1h-benzo[d][1,3]oxazine-2,4-dione5-hydroxyisatoic anhydride6-hydroxy-1H-3,1-benzoxazine-2,4-dioneMFCD007982016-hydroxy-1-H-benzo[d][1,3]oxazine-2,4-dione6-hydroxy-2h-3,1-benzoxazine-2,4(1h)-dione5-Hydroxyisatoicanhydride

名称をさらに表示

5-ヒドロキシイサト酸無水物6-hydroxy-2H-benzo[d][1,3]oxazine-2,4(1H)-dione6-Hydroxyisatoic anhydride6-hydroxy-1,2-dihydro-4H-3,1-benzoxazin-2,4-dione3-Pyridinepropanoicacid,α-[[(1,1-dimethylethoxy)carbonyl]amino]-,(αS)-6-Hydroxy-2H-3,1-benzoxazine-2,4(1H)-dione, 6-Hydroxy-1H-benzo[d][1,3]oxazine-2,4-dione

2H-3,1-BENZOXAZINE-2,4(1H)-DIONE, 6-HYDROXY-SCHEMBL1668291DTXSID00374738JYDXUDOZEQAXBH-UHFFFAOYSA-NVHA98691SBB063925AKOS006344949AB07204

データベース識別子

CAS: 195986-91-5
PubChem CID: 2759315
DTXSID: DTXSID00374738
EC Number: 672-314-1

物性

構造計算による物性

XLogP: 0.7
極性表面積: 75.6 Å²
水素結合供与体数: 2
水素結合受容体数: 4
回転可能結合数: 0
重原子数: 13
形式電荷: 0
複雑度: 253

物理化学的性質

融点: 260 °C · >260 °C
比重(密度): 1.56 · 1.560±0.06 g/cm3(Predicted)
貯蔵温度: 2 · 2-8°C, stored under nitrogen
酸解離定数(Pka): 8.82 · 8.82±0.20(Predicted)
外見: powder
色: Faint beige to light grey to grey
CAS データベース: 195986 · 195986-91-5(CAS DataBase Reference)

安全と法規制

GHS分類

GHS Classification · 4 件

Warning

H302 (50%): Harmful if swallowed [Warning Acute toxicity, oral]

P261, P264, P264+P265, P270, P271, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, P319, P321, P330, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 2 reports by companies from 2 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.