1H-Isoindole-1,3(2H)-dione, 2-(2-bromoethyl)- (HCID 11325)

名称と識別子

優先名称: 1H-Isoindole-1,3(2H)-dione, 2-(2-bromoethyl)-
IUPAC: 2-(2-bromoethyl)isoindole-1,3-dione
現地名: N-(2-ブロモエチル)フタルイミド
英語名: N-(2-Bromoethyl)phthalimide
分子式: C10H8BrNO2
分子量: 254.08

名称と別名

N-(2-BROMOETHYL)PHTHALIMIDE574-98-11H-Isoindole-1,3(2H)-dione, 2-(2-bromoethyl)-1-Bromo-2-phthalimidoethane2-(Bromoethyl)phthalimidebeta-Phthalimidoethyl bromidebeta-BromoethylphthalimidePhthalimide, N-(2-bromoethyl)-N-2-BromoethylphthalimideNSC 2688EINECS 209-379-9DTXSID0060357

名称をさらに表示

N-(2-ブロモエチル)フタルイミド2-(2-ブロモエチル)イソインドリン-1,3-ジオン2-(2-ブロモエチル)-1H-イソインドール-1,3(2H)-ジオン2-(2-ブロモエチル)-2H-イソインドール-1,3-ジオンN‐(2‐ブロモエチル)フタルイミド2-(2-ブロモエチル)-2,3-ジヒドロ-1H-イソインドール-1,3-ジオン2-(2-BROMO-ETHYL)-ISOINDOLE-1,3-DIONEAURORA KA-575N-(2-BromoethyLTIMTEC-BB SBB003129N-(2-Bromoethyl)phthSPECS AE-641/00791032Indobufen Impurity 95-BromoethylphthalimideLABOTEST-BB LT00439821

RefChem:438807DTXCID8042214Phthalimide, N-(2-bromoethyl)-(8CI)209-379-9InChI=1/C10H8BrNO2/c11-5-6-12-9(13)7-3-1-2-4-8(7)10(12)14/h1-4H,5-6H2-(2-bromoethyl)isoindoline-1,3-dione2-(2-Bromoethyl)-1H-isoindole-1,3(2H)-dione2-(2-bromoethyl)isoindole-1,3-dione

データベース識別子

CAS: 574-98-1
PubChem CID: 11325
DTXSID: DTXSID0060357
ChEMBL: CHEMBL595355
UNII: A85E8KM8J6
EC Number: 209-379-9
Nikkaji: J94.971J

物性

構造計算による物性

XLogP: 2.2
極性表面積: 37.4 Å²
水素結合供与体数: 0
水素結合受容体数: 2
回転可能結合数: 2
重原子数: 14
形式電荷: 0
複雑度: 243

物理化学的性質

融点: 80 · 80-83 °C (lit.)
沸点: 318 °C · 318 °C
比重(密度): 1.6254 · 1.6254 (rough estimate)
屈折率: 1.632 · 1.6320 (estimate)
貯蔵温度: Sealed in dry,Room Temperature
酸解離定数(Pka): -2.35 · -2.35±0.20(Predicted)
外見: 結晶性粉末
色: 白～ほんのりピンクやベージュ
水溶解度: 不溶性
BRN: 148736 · 148736
InChI: InChI=1S/C10H8BrNO2/c11-5-6-12-9(13)7-3-1-2-4-8(7)10(12)14/h1-4H,5-6H2
InChIKey: CHZXTOCAICMPQR-UHFFFAOYSA-N
SMILES: C1(=O)C2=C(C=CC=C2)C(=O)N1CCBr
CAS データベース: 574 · 574-98-1(CAS DataBase Reference)
NISTの化学物質情報: N-(beta-bromoethyl)phthalimide(574-98-1)
EPAの化学物質情報: 1 H-Isoindole-1,3 · 1H-Isoindole-1,3(2H)-dione, 2-(2-bromoethyl)- (574-98-1)

化学的性質

化学的特性white powder

安全と法規制

GHS分類

GHS Classification · 5 件

This chemical does not meet GHS hazard criteria for 66.7% (2 of 3) of all reports.

Warning

H315 (33.3%): 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)

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.

危険有害性情報

Regulatory Information · 2 件

Chemical: 1H-Isoindole-1,3(2H)-dione, 2-(2-bromoethyl)-

1H-Isoindole-1,3(2H)-dione, 2-(2-bromoethyl)-: Does not have an individual approval but may be used under an appropriate group standard

Hazard Classes and CategoriesSkin Irrit. 2 (33.3%)

安全データ

wgk: 3
tsca: TSCA listed
hs_code: 29251995
risk_code: 36/37/38
safety_code: 24/25
ストレージクラス: 11 - Combustible Solids

化学と産業

用途と製造

General Manufacturing Information1H-Isoindole-1,3(2H)-dione, 2-(2-bromoethyl)-: ACTIVE

応用分野

用途有機合成原料。

使用N-(2-Bromoethyl)phthalimide is an intermediate used in organic synthesis. It can react with phenyl magnesium bromide to get 2-(2-bromo-ethyl)-3-hydroxy-3-phenyl-isoindolin-1-one.

調製方法 · 1 件

純化方法The following is to be carried out in an efficient FUME HOOD. Dissolve the compound (180g) in CS2 (500 mL) by refluxing for 15minutes (to cause the separation of the most likely impurity, 1,2-diphthalimidoethane), filter and evaporate under reduced pressure. The product forms light tan crystals (m 78-80o). Recrystallise it from EtOH (charcoal) [the compound (50g) is dissolved in hot 75% EtOH (200mL), boiled for ca 10 minutes, carbon is added (5g, Norite), filter and cool to 0o], to give white crystals (40g) which can be recrystallised (m 80-81o); and further recrystallisation gives m 82-83o. [Salzberg & Supniewski Org Synth Coll Vol I 119 1932, Landini & Rolla Synthesis 389 1976, Beilstein 21/10 V 275.]