CAS 66176-17-8 8-methyl-2,4-dihydro-1H-3,1-benzoxazine-2,4-dione (HCID 2759870)

基本情報

CAS: 66176-17-8
標準SMILES: Cc1cccc2c(=O)oc(=O)[nH]c12
InChIKey: CHKUQVBJPDLANA-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: 8-methyl-2,4-dihydro-1H-3,1-benzoxazine-2,4-dione
IUPAC: 8-methyl-1H-3,1-benzoxazine-2,4-dione
現地名: 3-メチルイサト酸無水物
英語名: 3-Methyl-isatoic anhydride
分子式: C9H7NO3
分子量: 177.16

名称と別名

8-methyl-2,4-dihydro-1H-3,1-benzoxazine-2,4-dioneRefChem:548250672-320-466176-17-88-methyl-1h-benzo[d][1,3]oxazine-2,4-dione3-methylisatoic anhydride3-Methyl-isatoic anhydride8-methyl-1H-3,1-benzoxazine-2,4-dione8-methyl-2H-3,1-benzoxazine-2,4(1H)-dioneMFCD034263992H-3,1-Benzoxazine-2,4(1H)-dione,8-methyl-3-Methylisatoicanhydride

名称をさらに表示

3-メチルイサト酸無水物8-メチル-2H-3,1-ベンゾキサジン-2,4(1H)-ジオンAlbb-007450IFLAB-BB F1962-02303-Methylisatoic anhydrid2H-3,1-Benzoxazine-2,4(1H)-dione, 8-methyl-8-methyl-1H-benzenebenzo[d][1,3]azine-2,4-dione8-Methyl-2H-3,1-benzoxazine-2,4(1H)-dione, 8-Methyl-1H-benzo[d][1,3]oxazine-2,4-dione

3-methyl isatoic anhydrideSCHEMBL2060660DTXSID60374956CHKUQVBJPDLANA-UHFFFAOYSA-NRCA17617STK5012753-Methylisatoic anhydride, AldrichCPRAKOS000265330

データベース識別子

CAS: 66176-17-8
PubChem CID: 2759870
DTXSID: DTXSID60374956
EC Number: 672-320-4
Nikkaji: J2.401.026K

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: 207 °C · 207 °C
比重(密度): 1.335 · 1.335±0.06 g/cm3(Predicted)
貯蔵温度: 2 · under inert gas (nitrogen or Argon) at 2-8°C
酸解離定数(Pka): 11.1 · 11.10±0.20(Predicted)
CAS データベース: 66176 · 66176-17-8(CAS DataBase Reference)

安全と法規制

GHS分類

GHS Classification · 4 件

Warning

H302 (66.7%): Harmful if swallowed [Warning Acute toxicity, oral]

P261, P264, P264+P265, P270, P271, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, P317, 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 3 reports by companies from 3 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.