1,3-dioxo-2-(prop-2-en-1-yl)-2,3-dihydro-1H-isoindole-5-carboxylic acid

HCID 3507591

ノート反応

部分構造検索類似構造を探す

基本情報

CAS: 41441-42-3
標準SMILES: C=CCN1C(=O)c2ccc(C(=O)O)cc2C1=O
InChIKey: WVOXIWJWBBJKCZ-UHFFFAOYSA-N
分子式: C12H9NO4
平均分子量: 231.2 g/mol
単同位体質量: 231.05315777

名称と識別子

優先名称: 1,3-dioxo-2-(prop-2-en-1-yl)-2,3-dihydro-1H-isoindole-5-carboxylic acid
IUPAC: 1,3-dioxo-2-prop-2-enylisoindole-5-carboxylic acid
英語名: 2-ALLYL-1,3-DIOXOISOINDOLINE-5-CARBOXYLIC ACID
分子式: C12H9NO4
分子量: 231.2

名称と別名

1,3-dioxo-2-(prop-2-en-1-yl)-2,3-dihydro-1H-isoindole-5-carboxylic acid2,3-Dihydro-1,3-dioxo-2-(2-propen-1-yl)-1H-isoindole-5-carboxylic acidRefChem:414846983-919-841441-42-32-allyl-1,3-dioxoisoindoline-5-carboxylic acid1,3-dioxo-2-prop-2-enylisoindole-5-carboxylic acidF3268-00242-ALLYL-1,3-DIOXO-5-ISOINDOLINECARBOXYLIC ACIDHMS1732E22MFCD02905173Oprea1_711846

名称をさらに表示

1H-Isoindole-5-carboxylic acid, 2,3-dihydro-1,3-dioxo-2-(2-propen-1-yl)-

2-ALLYL-1,3-DIOXOISOINDOLINE-5-CARBOXYLICACIDSCHEMBL1547024SCHEMBL29506649DTXSID10393152WVOXIWJWBBJKCZ-UHFFFAOYSA-NSMSSF-0055835RBA44142EiM08-13586

データベース識別子

CAS: 41441-42-3
PubChem CID: 3507591
DTXSID: DTXSID10393152
EC Number: 983-919-8

物性

構造計算による物性

XLogP: 1.5
極性表面積: 74.7 Å²
水素結合供与体数: 1
水素結合受容体数: 4
回転可能結合数: 3
重原子数: 17
形式電荷: 0
複雑度: 390

物理化学的性質

沸点: 437 · 437.0±38.0 °C(Predicted)
比重(密度): 1.407 · 1.407±0.06 g/cm3(Predicted)
酸解離定数(Pka): 3.36 · 3.36±0.20(Predicted)

安全と法規制

GHS分類

GHS Classification · 5 件

Warning

H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral]；H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]；H319 (100%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]；H335 (100%): May cause respiratory irritation [Warning Specific target organ toxicity, single exposure; Respiratory tract irritation]

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)

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