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2',4'-Dihydroxyacetophenone

HCID 6990
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인쇄 미리보기
기본 정보개요이름 및 식별자물성안전 및 규제화학 및 산업관련 반응화합물 노트
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기본 정보

CAS
89-84-9
표준 SMILES
CC(=O)c1ccc(O)cc1O
InChIKey
SULYEHHGGXARJS-UHFFFAOYSA-N
분자식
C8H8O3
평균 분자량
152.15 g/mol
단동위원소 질량
152.04734411

개요

2',4'-dihydroxyacetophenone is a dihydroxyacetophenone that is acetophenone carrying hydroxy substituents at positions 2' and 4'. It has a role as a plant metabolite. It is a dihydroxyacetophenone and a member of resorcinols.

이름 및 식별자

우선 이름
2',4'-Dihydroxyacetophenone
IUPAC
1-(2,4-dihydroxyphenyl)ethanone
영어명
2,4-Dihydroxyacetophenone
분자식
C8H8O3
분자량
152.15

이름 및 동의어

2',4'-DIHYDROXYACETOPHENONE89-84-92,4-Dihydroxyacetophenone1-(2,4-Dihydroxyphenyl)ethanoneResacetophenone4-AcetylresorcinolResoacetophenoneEthanone, 1-(2,4-dihydroxyphenyl)-1-(2,4-dihydroxyphenyl)ethan-1-oneUC3V356VZCNSC-10883DTXSID4058998
이름 더 보기
2,4-DHAPHyMechroMoneNSC 37559NSC 10883AKOS 90593
CHEBI:18414RefChem:47128DTXCID7048667201-945-31-Acetyl-2,4-dihydroxybenzeneResorcinol, 4-acetyl-MFCD00002279Acetophenone, 2',4'-dihydroxy-

데이터베이스 식별자

CAS
89-84-9
PubChem CID
6990
DTXSID
DTXSID4058998
ChEMBL
CHEMBL243374
ChEBI
CHEBI:18414
UNII
UC3V356VZC
EC Number
201-945-3
Nikkaji
J4.309E

물성

구조 계산 물성

XLogP
1.7
극성 표면적
57.5 Ų
수소 결합 공여자 수
2
수소 결합 수용자 수
3
회전 가능 결합 수
1
무거운 원자 수
11
형식 전하
0
복잡도
155

실험 및 물리화학적 성질

Chemical ClassesOther Classes -> Aromatic Ketones
SpringerMaterials PropertiesChemical shift
Endocrine DisruptorsPotential endocrine disrupting compound
Melting Point147 °C
Physical Description · 2건

Solid; [Merck Index] Yellow or gold powder; [Alfa Aesar MSDS]

Solid

Collision Cross Section127.2 Ų [M+H]+ [CCS Type: DT; Method: single field calibrated with ESI Low Concentration Tuning Mix (Agilent)]

물리화학적 성질

녹는점
143 · 143-144.5 °C(lit.)
끓는 점
234.6 °C · 234.6°C (rough estimate)
밀도
1.18 g/mL · 1.18 g/mL at 25 °C(lit.)
굴절률
1.4945 · 1.4945 (estimate)
저장 조건
Inert atmosphere,Room Temperature
용해도
DMSO(약간 용해됨), 메탄올(약간 용해됨)
산도 계수 (pKa)

안전 및 규제

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

GHS 분류

GHS Classification · 4건

Danger

H315 (98%): Causes skin irritation [Warning Skin corrosion/irritation]

P261, P264, P264+P265, P271, P280, P302+P352, P304+P340, P305+P354+P338, P317, P319, P321, P332+P317, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 51 reports by companies from 9 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

유해성 정보

Regulatory Information · 2건

REACH registered substance: 2',4'-dihydroxyacetophenone (EC: 201-945-3)

2',4'-Dihydroxyacetophenone: Does not have an individual approval but may be used under an appropriate group standard

Hazards SummaryA severe eye irritant; [RTECS] Decomposed slowly by water; [Merck Index] An irritant that may cause serious eye injury; [Alfa Aesar MSDS] See Acetophenone and Resorcinol.
Hazard Classes and CategoriesSkin Irrit. 2 (98%)

안전 데이터

wgk
2
tsca
TSCA listed
rtecs
AM7525000
HS 번호
29145000
risk_code
36/37/38
hazard_code
Xi
safety_code
26-36-24/25
위험 참고 사항
Irritant
Hazard Classifications
Eye Irrit. 2
스토리지 클래스
11 - Combustible Solids

화학 및 산업

약리 정보

Metabolism/MetabolitesResacetophenone has known human metabolites that include 2,4-Dihydroxyacetophenone 5-sulfate.
Cellular LocationsCytoplasm

용도 및 제조

UsesUsed as a reagent for iron (in 10% alcoholic solution); [Merck Index]
General Manufacturing InformationEthanone, 1-(2,4-dihydroxyphenyl)-: ACTIVE
응용 분야 · 1건

용도2,4-Dihydroxyacetophenone (cas# 89-84-9) is a compound useful in organic synthesis. It is also used as intermediate for pharmaceuticals. Reagent for iron as a 10% alcoholic solution. A red color is obtained with ferric ions in slightly acid solution: Cooper, Ind. Eng. Chem. Anal. Ed. 9, 334 (1937).

제조 방법 · 1건

Preparation by reaction of acetic acid on resorcinol,with zinc chloride (Nencki reaction) (94%)with boron trifluoridewith Amberlite IR-120 (a cation exchange resin, sulfonic acid type) (87%)with polyphosphoric acid (63%)with 70% perchloric acid (33%).

상·하류 제품 정보

상류 원료

염화 아연Benzene

하류 제품

7-하이드록시쿠마린

관련 반응

135건
반응 기록 만들기
HRID 14481 반응식
HRID 14481반응물로uspto-grants-2010_06
HRID 18454 반응식
HRID 18454반응물로uspto-grants-2010_06
HRID 33027 반응식
HRID 33027반응물로uspto-grants-2008_09
HRID 139816 반응식
HRID 139816반응물로Training data from https://doi.org/10.1039/C8SC04228D (9/10)
HRID 147363 반응식
HRID 147363반응물로Training data from https://doi.org/10.1039/C8SC04228D (9/10)
HRID 214395 반응식
HRID 214395반응물로Training data from https://doi.org/10.1039/C8SC04228D (6/10)
HRID 230569 반응식
HRID 230569반응물로uspto-grants-2009_07
HRID 263463 반응식
HRID 263463반응물로uspto-grants-1997_07
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이 페이지에서기본 정보개요이름 및 식별자물성안전 및 규제화학 및 산업관련 반응화합물 노트
더보기
새 노트새 반응견적 요청하기
7.96 · 7.96±0.18(Predicted)
물리적 상태
결정질 분말 또는 결정
색상
미색부터 핑크, 브라운까지
수소이온지수(pH)
5 · 5 (1g/l, H2O, 20℃)
Merck
14 · 14,8140
BRN
1282505 · 1282505
화장품 원료 기능
피부 컨디셔닝피부의 멜라닌 생성을 줄입니다항산화제
InChI
1S/C8H8O3/c1-5(9)7-3-2-6(10)4-8(7)11/h2-4,10-11H,1H3
InChIKey
SULYEHHGGXARJS-UHFFFAOYSA-N
SMILES
CC(=O)c1ccc(O)cc1O
LogP
1.48 · 1.480 (est)
NIST
1 · Ethanone, 1-(2,4-dihydroxyphenyl)-(89-84-9)
EPA
1 · Ethanone, 1-(2,4-dihydroxyphenyl)- (89-84-9)
화학적 성질 · 1건

2,4-Dihydroxyacetophenone appears as a yellow-brown to reddish-brown fine crystalline powder. It slowly decomposes in water and can dissolve in hot alcohol, pyridine, and glacial acetic acid. In contrast, it is nearly insoluble in ether, benzene, and chloroform. A reaction with iron chloride causes it to adopt a red hue.

1-[4-(Benzoyloxy)-2-hydroxyphenyl]-3-phenyl-1,3-propanedione
1-(2,4-비스(벤조일옥시)페닐)에타논
7-Hydroxyflavone
2′,4′-디하이드록시칼콘
3,7-디하이드록시플라본
4-하이드록시-7-METHOXYCOUMARIN
7-히드록시플라바논
ROBINETIN
4'-벤질옥시-2'-하이드록시아세토페논
4-에틸-1,3-디히드록시벤젠
다이메톡시톨릴프로필레조시놀
2,4-Dimethoxyacetophenone

추가 설명

정의ChEBI: 2',4'-dihydroxyacetophenone is a dihydroxyacetophenone that is acetophenone carrying hydroxy substituents at positions 2' and 4'. It has a role as a plant metabolite. It is a member of resorcinols and a dihydroxyacetophenone.