1H-Isoindole-1,3(2H)-dione, 2-(4-chloro-2-fluoro-5-hydroxyphenyl)-4,5,6,7-tetrahydro-

HCID 158651

ノート反応

部分構造検索類似構造を探す

基本情報

CAS: 84478-41-1
標準SMILES: O=C1C2=C(CCCC2)C(=O)N1c1cc(O)c(Cl)cc1F
InChIKey: CGWJDVCUCCBSNL-UHFFFAOYSA-N
分子式: C14H11ClFNO3
平均分子量: 295.69 g/mol
単同位体質量: 295.04114911

名称と識別子

優先名称: 1H-Isoindole-1,3(2H)-dione, 2-(4-chloro-2-fluoro-5-hydroxyphenyl)-4,5,6,7-tetrahydro-
IUPAC: 2-(4-chloro-2-fluoro-5-hydroxyphenyl)-4,5,6,7-tetrahydroisoindole-1,3-dione
英語名: 1H-Isoindole-1,3(2H)-dione, 2-(4-chloro-2-fluoro-5-hydroxyphenyl)-4,5,6,7-tetrahydro-
分子式: C14H11ClFNO3
分子量: 295.69

名称と別名

1H-Isoindole-1,3(2H)-dione, 2-(4-chloro-2-fluoro-5-hydroxyphenyl)-4,5,6,7-tetrahydro-84478-41-1DTXSID00233457RefChem:239321DTXCID00155948SCHEMBL5318626SCHEMBL5318631SCHEMBL30566778CGWJDVCUCCBSNL-UHFFFAOYSA-N2-(4-chloro-2-fluoro-5-hydroxyphenyl)-4,5,6,7-tetrahydroisoindole-1,3-dioneAKOS024343700N-(2-fluoro-4-chloro-5-hydroxyphenyl)-3,4,5,6-tetrahydrophthalimide

名称をさらに表示

N-(2-fluoro-4-chloro-5-hydroxypheyl) 3,4,5,6-tetrahydrophthalimideN-(2-fluoro-4-chloro-5-hydroxypheyl)-3,4,5,6-tetrahydrophthalimideN-(4-chloro-2-fluoro-5-hydroxy-phenyl)-3,4,5,6-tetrahydrophthalimideN-(4-chloro-2-fluoro-5-hydroxyphenyl)-3,4,5,6-tetrahydrophthalimide2-(4-CHLORO-2-FLUORO-5-HYDROXY-PHENYL)-4,5,6,7-TETRAHYDRO-ISOINDOLE-1,3-DIONE2-(4-chloro-2-fluoro-5-hydroxyphenyl)-4,5,6,7-tetrahydro-1H-isoindole-1,3(2H)-dione2-(4-Chloro-2-fluoro-5-hydroxyphenyl)-4,5,6,7-tetrahydro-2H-isoindole-1,3-dione

データベース識別子

CAS: 84478-41-1
PubChem CID: 158651
DTXSID: DTXSID00233457
EC Number: 168-296-5
Nikkaji: J562.276J

物性

構造計算による物性

XLogP: 2.8
極性表面積: 57.6 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: 1
重原子数: 20
形式電荷: 0
複雑度: 465

物理化学的性質

融点: 151 °C · 151 °C
沸点: 482.9 · 482.9±45.0 °C(Predicted)
比重(密度): 1.55 · 1.55±0.1 g/cm3(Predicted)
酸解離定数(Pka): 8.13 · 8.13±0.23(Predicted)

安全と法規制

GHS分類

GHS Classification · 4 件

Warning

H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]

P261, P264, P264+P265, P271, P280, P302+P352, 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.