5-メチルイサト酸無水物

5-Methylisatoic anhydride

HCID 294478CAS 4692-99-3

部分構造検索類似構造を探す

基本情報

標準SMILES: Cc1ccc2[nH]c(=O)oc(=O)c2c1
InChIKey: IIXZSGIPOINDJO-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-Methylisatoic anhydride
IUPAC: 6-methyl-1H-3,1-benzoxazine-2,4-dione
現地名: 5-メチルイサト酸無水物
英語名: 6-Methyl isatinic anhydride
分子式: C9H7NO3
分子量: 177.16

名称と別名

4692-99-35-Methylisatoic anhydride6-methyl-1h-benzo[d][1,3]oxazine-2,4-dione6-methyl-1H-3,1-benzoxazine-2,4-dione6-methyl-2,4-dihydro-1H-3,1-benzoxazine-2,4-dioneMFCD068097836-methyl-2H-3,1-benzoxazine-2,4(1H)-dioneNSC163034F1943-00406-methyl-1H-benzo[d]1,3-oxazaperhydroine-2,4-dione2H-3,1-Benzoxazine-2,4(1H)-dione, 6-methyl-5-Methyl-isatoic Anhydride

名称をさらに表示

5-メチルイサト酸無水物6-METHYLISATINBUTTPARK 148\07-036-methylindigo carmine6-Methylisatoic anhydride6-Methyl isatinic anhydride5-METHYL ISATINIC ANHYDRIDE6-methyl-1H-3,1-benzoxazine-2,4-quinone5-Methyl-1H-benzo[d][1,3]oxazine-2,4-dione

5-methylisatoic acid anhydrideSCHEMBL1202291SCHEMBL29891596DTXSID80963700IIXZSGIPOINDJO-UHFFFAOYSA-NSMSSF-0044436SBB040060STK895253

データベース識別子

CAS: 4692-99-3
PubChem CID: 294478
DTXSID: DTXSID80963700
EC Number: 676-117-1
Nikkaji: J274.588G

物性

構造計算による物性

XLogP: 1.1
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: 255 · 255-258 °C (decomp)(Solv: 1,4-dioxane (123-91-1); acetic acid (64-19-7))
比重(密度): 1.335 · 1.335±0.06 g/cm3(Predicted)
貯蔵温度: Inert atmosphere,Room Temperature
外見: solid
酸解離定数(Pka): 11.1 · 11.10±0.20(Predicted)
InChI: 1S/C9H7NO2/c1-5-2-3-6-7(4-5)10-9(12)8(6)11/h2-4H,1H3,(H,10,11,12)
InChIKey: VFJUMJDSHGVFAH-UHFFFAOYSA-N
SMILES: Cc1ccc2C(=O)C(=O)Nc2c1
CAS データベース: 4692 · 4692-99-3(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.