N-(hydroxymethyl)phthalimide (HCID 8354)

概要

N-(hydroxymethyl)phthalimide is a primary alcohol comprising phthalimide carrying an N-hydroxymethyl substituent. It is a primary alcohol and a member of phthalimides. It is functionally related to a phthalimide.

名称と識別子

優先名称: N-(hydroxymethyl)phthalimide
IUPAC: 2-(hydroxymethyl)isoindole-1,3-dione
現地名: N-ヒドロキシメチルフタルイミド
英語名: N-(Hydroxymethyl)phthalimide
分子式: C9H7NO3
分子量: 177.16

名称と別名

N-(Hydroxymethyl)phthalimide118-29-6N-HydroxymethylphthalimidePhthalimidomethyl alcoholHydroxymethylphthalimide2-(hydroxymethyl)isoindole-1,3-dione1H-Isoindole-1,3(2H)-dione, 2-(hydroxymethyl)-DTXSID1026954G8L8BA278JCHEBI:38816NSC-27350DTXCID506954

名称をさらに表示

N-ヒドロキシメチルフタルイミド2-(ヒドロキシメチル)イソインドリン-1,3-ジオン2-(ヒドロキシメチル)-1H-イソインドール-1,3(2H)-ジオン2-(ヒドロキシメチル)-1,3-ジヒドロ-2H-イソインドール-1,3-ジオン2-(ヒドロキシメチル)-2H-イソインドール-1,3-ジオンフタルイミジルメタノールN-(ヒドロキシメチル)フタルイミドN‐(ヒドロキシメチル)フタルイミド2-(ヒドロキシメチル)-2,3-ジヒドロ-1H-イソインドール-1,3-ジオンN-Hydroxyl-Methyl phthalimideAURORA KA-454N-(HydroxymethyLAKOS BBS-00004724IFLAB-BB F0777-0575N-(Hydroxymethyl)phoxymethylphthalimide

RefChem:830141204-241-42-(hydroxymethyl)isoindoline-1,3-dioneN-MethylolphthalimidePhthalimidomethanolOxymethyl phthalimide2-(Hydroxymethyl)-1H-isoindole-1,3(2H)-dionePHTHALIMIDE, N-(HYDROXYMETHYL)-

データベース識別子

CAS: 118-29-6
PubChem CID: 8354
DTXSID: DTXSID1026954
ChEMBL: CHEMBL3183835
ChEBI: CHEBI:38816
UNII: G8L8BA278J
EC Number: 204-241-4
Nikkaji: J16G

物性

構造計算による物性

XLogP: 1.5
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: 3
回転可能結合数: 1
重原子数: 13
形式電荷: 0
複雑度: 227

実験および物理化学的性質

PesticidesEnvironmental transformation -> Pesticide transformation products (metabolite, successor)

物理化学的性質

融点: 147 · 147-149 °C (lit.)
沸点: 309.06 °C · 309.06°C (rough estimate)
比重(密度): 1.3312 · 1.3312 (rough estimate)
屈折率: 1.52 · 1.5200 (estimate)
貯蔵温度: 30 °C · Store below +30°C.
酸解離定数(Pka): 13.17 · 13.17±0.10(Predicted)
外見: 微結晶性粉末
色: 白い
BRN: 140946 · 140946
InChI: InChI=1S/C9H7NO3/c11-5-10-8(12)6-3-1-2-4-7(6)9(10)13/h1-4,11H,5H2
InChIKey: MNSGOOCAMMSKGI-UHFFFAOYSA-N
SMILES: C1(=O)C2=C(C=CC=C2)C(=O)N1CO
CAS データベース: 118 · 118-29-6(CAS DataBase Reference)
NISTの化学物質情報: 1 H-isoindole-1,3 · 1H-isoindole-1,3(2h)-dione, 2-(hydroxymethyl)-(118-29-6)
EPAの化学物質情報: N-(Hydroxymethyl)phthalimide (118-29-6)

化学的性質

化学的特性white crystalline powder

安全と法規制

GHS分類

GHS Classification · 5 件

This chemical does not meet GHS hazard criteria for 88.1% (37 of 42) of all reports.

Warning

H315 (11.9%): 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 42 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 Information1H-Isoindole-1,3(2H)-dione, 2-(hydroxymethyl)-: Does not have an individual approval but may be used under an appropriate group standard

Hazard Classes and CategoriesSkin Irrit. 2 (11.9%)

安全データ

wgk: 3
tsca: TSCA listed
rtecs: TI5270000
hs_code: 29251995
safety_code: 22-24/25
ストレージクラス: 11 - Combustible Solids

化学と産業

用途と製造

Use ClassificationEnvironmental transformation -> Pesticide transformation products (metabolite, successor)

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

応用分野

用途有機合成原料。

使用N-(Hydroxymethyl)phthalimide is used as a reactant in the synthesis of 5-[(3-aralkyl amido/imidoalkyl)phenyl]-1,2,4-triazolo[3,4-b]-1,3,4-thiadiazines as antiviral agents.

調製方法 · 1 件

製造方法To a flask equipped with a mechanical stirrer and condenser is added 511 gm (3.47 moles) of phthalimide, 260 ml of 40% formalin (3.47 moles), and 1750 ml of water. The mixture is refluxed for about 5-10 min or until a clear solution results (if any insoluble material remains, it is first filtered). Then the mixture is cooled for several hours. The resulting product is filtered with suction, washed with cold water, and air-dried to afford 594 gm (96%), m.p. 137-141°C. NOTE: The product should not be oven-dried since it decomposes with the loss of formaldehyde. Recrystallization of the product from ethanol affords 94% recovery of the original material with the same melting point range.

上流・下流製品情報

上流原料

フタルイミドアンモニア水ホルマリンフタル酸無水物 1H-Isoindol-1-one, 3-hydroxy-亜りん酸ジエチル

下流製品

フタルアミド N-(ブロモメチル)フタルイミド A-(HYDROXYMETHYL)BENZENACETIC ACID METHYL ESTER

サプライヤー50 社

国药集团化学试剂有限公司86-21-63210123 · [email protected]

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郑州阿尔法化工有限公司+86-18530059196 · [email protected]

衢州润东化工有限公司0570-8789886 18892685668 · [email protected]

上海阿拉丁生化科技股份有限公司400-6206333 13167063860 · [email protected]

補足説明

定義ChEBI: A primary alcohol comprising phthalimide carrying an N-hydroxymethyl substituent.

N-ヒドロキシメチルフタルイミド

基本情報

概要