5-methyl-2,4-dihydro-1H-3,1-benzoxazine-2,4-dione

HCID 10487522CAS 20877-81-0

基本情報

標準SMILES: Cc1cccc2[nH]c(=O)oc(=O)c12
InChIKey: KJBDXWPWJNDBOS-UHFFFAOYSA-N
分子式: C9H7NO3
平均分子量: 177.16 g/mol
単同位体質量: 177.04259308

名称と識別子

優先名称: 5-methyl-2,4-dihydro-1H-3,1-benzoxazine-2,4-dione
IUPAC: 5-methyl-1H-3,1-benzoxazine-2,4-dione
英語名: 6-Methylisatoic anhydride
分子式: C9H7NO3
分子量: 177.16

名称と別名

20877-81-05-methyl-2,4-dihydro-1H-3,1-benzoxazine-2,4-dioneRefChem:536943828-556-75-Methyl-2H-benzo[d][1,3]oxazine-2,4(1H)-dione5-methyl-2H-3,1-benzoxazin-2,4(1H)-dione6-Methylisatoic anhydride2H-3,1-Benzoxazine-2,4(1H)-dione, 5-methyl-5-Methyl-1H-3,1-benzoxazine-2,4-dione5-methyl-1H-benzo[d][1,3]oxazine-2,4-dioneMFCD007973316-methyl isatoic anhydride

名称をさらに表示

6-methyl-isatoic anhydride5-methyl-2H-3,1-benzoxazine-2,4(1H)-dioneSCHEMBL6199376-methylisatoic acid anhydride6-methyl-isatoic acid anhydrideKJBDXWPWJNDBOS-UHFFFAOYSA-NDTXSID101381989AKOS006271417

データベース識別子

CAS: 20877-81-0
PubChem CID: 10487522
DTXSID: DTXSID101381989
EC Number: 828-556-7
Nikkaji: J1.234.861D

物性

構造計算による物性

XLogP: 1.4
極性表面積: 55.4 Å²
水素結合供与体数: 1
水素結合受容体数: 3
回転可能結合数: 0
重原子数: 13
形式電荷: 0
複雑度: 251

物理化学的性質

融点: 220 · 220-235 °C(Solv: ethanol (64-17-5))
比重(密度): 1.335 · 1.335±0.06 g/cm3(Predicted)
貯蔵温度: 2 · Storage temp. 2-8°C
酸解離定数(Pka): 10.76 · 10.76±0.20(Predicted)

安全と法規制

GHS分類

GHS Classification · 4 件

Warning

H303+H333 (100%): May be harmful if swallowed or if inhaled [Warning Acute toxicity, oral; acute toxicity, inhalation]

P261, P264, P264+P265, P271, P280, P301+P317, P302+P352, P304+P317, 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)

The GHS information provided by 1 company from 1 notification to the ECHA C&L Inventory.