CAS 23386-40-5 1-Oxo-2,3-dihydro-1H-isoindole-5-carboxylic acid (HCID 12850266)

基本情報

CAS: 23386-40-5
標準SMILES: O=C(O)c1ccc2c(c1)CNC2=O
InChIKey: OLKKGIPWCIURHH-UHFFFAOYSA-N
分子式: C9H7NO3
平均分子量: 177.16 g/mol
単同位体質量: 177.04259309

名称と識別子

優先名称: 1-Oxo-2,3-dihydro-1H-isoindole-5-carboxylic acid
IUPAC: 1-oxo-2,3-dihydroisoindole-5-carboxylic acid
現地名: 1-オキソ-2,3-ジヒドロ-1H-イソインドール-5-カルボン酸
英語名: 1H-Isoindole-5-carboxylic acid, 2,3-dihydro-1-oxo-
分子式: C9H7NO3
分子量: 177.16

名称と別名

23386-40-51-oxo-2,3-dihydro-1H-isoindole-5-carboxylic acidDTXSID00511444RefChem:232839DTXCID10462251831-230-71-Oxoisoindoline-5-carboxylic acid1H-Isoindole-5-carboxylic acid, 2,3-dihydro-1-oxo-1-oxo-2,3-dihydroisoindole-5-carboxylic acidMFCD13177824SCHEMBL14332678SY033907

名称をさらに表示

1-オキソ-2,3-ジヒドロ-1H-イソインドール-5-カルボン酸2,3-dihydro-1-oxo-1H-Isoindole-5-carboxylic acid

Y10066Z1255432661A8782591-Oxoisoindoline-5-carboxylica1-Oxoisoindoline-5-carboxylicacidOLKKGIPWCIURHH-UHFFFAOYSA-NAKOS015899115SB35809

データベース識別子

CAS: 23386-40-5
PubChem CID: 12850266
DTXSID: DTXSID00511444
EC Number: 831-230-7

物性

構造計算による物性

XLogP: 0.3
極性表面積: 66.4 Å²
水素結合供与体数: 2
水素結合受容体数: 3
回転可能結合数: 1
重原子数: 13
形式電荷: 0
複雑度: 251

物理化学的性質

沸点: 558.7 · 558.7±50.0 °C(Predicted)
比重(密度): 1.433 · 1.433±0.06 g/cm3(Predicted)
貯蔵温度: 2 · 2-8°C
酸解離定数(Pka): 3.79 · 3.79±0.20(Predicted)
外見: powder
色: Beige

安全と法規制

GHS分類

GHS Classification · 5 件

Warning

H302 (50%): 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)

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.；Information may vary between notifications depending on impurities, additives, and other factors. The percentage value in parenthesis indicates the notified classification ratio from companies that provide hazard codes. Only hazard codes with percentage values above 10% are shown. For more detailed information, please visit ECHA C&L website.