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N-(hydroxymethyl)phthalimide

HCID 8354
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기본 정보개요이름 및 식별자물성안전 및 규제화학 및 산업관련 반응화합물 노트
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기본 정보

CAS
118-29-6
표준 SMILES
O=C1c2ccccc2C(=O)N1CO
InChIKey
MNSGOOCAMMSKGI-UHFFFAOYSA-N
분자식
C9H7NO3
평균 분자량
177.16 g/mol
단동위원소 질량
177.04259308

개요

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.

이름 및 식별자

우선 이름
N-(hydroxymethyl)phthalimide
IUPAC
2-(hydroxymethyl)isoindole-1,3-dione
영어명
N-(Hydroxymethyl)phthalimide
분자식
C9H7NO3
분자량
177.16

이름 및 동의어

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

데이터베이스 식별자

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

물성

구조 계산 물성

XLogP
1.5
극성 표면적
57.6 Ų
수소 결합 공여자 수
1
수소 결합 수용자 수
3
회전 가능 결합 수
1
무거운 원자 수
13
형식 전하
0
복잡도
227

실험 및 물리화학적 성질

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

물리화학적 성질

녹는점
147 · 147-149 °C (lit.)
끓는 점
309.06 °C · 309.06°C (rough estimate)
밀도
1.3312 · 1.3312 (rough estimate)
굴절률
1.52 · 1.5200 (estimate)
저장 조건
30 °C · Store below +30°C.
산도 계수 (pKa)
13.17 · 13.17±0.10(Predicted)
물리적 상태
미세 결정성 분말
색상
하얀색
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
NIST
1 H-isoindole-1,3 · 1H-isoindole-1,3(2h)-dione, 2-(hydroxymethyl)-(118-29-6)
EPA
N-(Hydroxymethyl)phthalimide (118-29-6)

안전 및 규제

안전 정보는 참고용이며, 공급업체의 물질안전보건자료(SDS), 관련 법규 및 전문가 평가를 대체하지 않습니다.

GHS 분류

GHS Classification · 5건

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.

유해성 정보

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%)

안전 데이터

wgk
3
tsca
TSCA listed
rtecs
TI5270000
HS 번호
2925190090
safety_code
22-24/25
스토리지 클래스
11 - Combustible Solids

화학 및 산업

용도 및 제조

Use ClassificationEnvironmental transformation -> Pesticide transformation products (metabolite, successor)
General Manufacturing Information1H-Isoindole-1,3(2H)-dione, 2-(hydroxymethyl)-: ACTIVE

응용 분야

용도N-(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.

제조 방법 · 1건

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.

상·하류 제품 정보

상류 원료

프탈이미드암모니아수포르말린무수프탈산1H-Isoindol-1-one, 3-hydroxy-디에틸포스파이트

관련 반응

23건
반응 기록 만들기
HRID 109542 반응식
HRID 109542반응물로Training data from https://doi.org/10.1039/C8SC04228D (2/10)
HRID 231825 반응식
HRID 231825반응물로uspto-grants-1989_07
HRID 397700 반응식
HRID 397700반응물로uspto-grants-2003_08
HRID 597259 반응식
HRID 597259반응물로uspto-grants-1977_03
HRID 597260 반응식
HRID 597260반응물로uspto-grants-1977_03
HRID 688867 반응식
HRID 688867반응물로Training data from https://doi.org/10.1039/C8SC04228D (3/10)
HRID 721357 반응식
HRID 721357반응물로uspto-grants-2006_11
HRID 721358 반응식
HRID 721358반응물로uspto-grants-2006_11
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화학적 성질

white crystalline powder

하류 제품

프탈아미드N-(Bromomethyl)phthalimideA-(하이드록시메틸)벤젠아세트산메틸에스테르

추가 설명

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