3',5'-Dihydroxyacetophenone

1-(3,5-dihydroxyphenyl)ethan-1-one · 5-ACETYLRESORCINOL · 3',5'-Dihydroxyacetophenone · 1-(3,5-dihydroxyphenyl)-ethanone · TerbutalineImpurity51 · 3,5-DIHYDROXYACETOPHENON · 3,5-Dihydroxyacetophnone · 3,5-Dihydroxyacetophemone

https://huagongshe.com/ko/chemical/103993

식별자 및 물리적 특성

CAS No.	51863-60-6
분자식	C8H8O3
평균 분자량	152.15 g/mol
단동위원소 질량	152.04734412 g/mol
SMILES	CC(=O)c1cc(O)cc(O)c1
InChIKey	WQXWIKCZNIGMAP-UHFFFAOYSA-N
PubChem CID	103993
ChEMBL	CHEMBL507042
ChEBI	CHEBI:173645
EC No.	257-480-1
DTXSID	DTXSID80199825

화학 및 물리적 성질

XLogP	0.9
극성 표면적	57.5
수소 결합 공여자 수	2
수소 결합 수용자 수	3
회전 가능 결합 수	1
무거운 원자 수	11
형식 전하	0
복잡도	145
녹는점	147 - 148 °C145-146 °C(lit.)
Physical Description	Solid
끓는 점	234.6°C (rough estimate)
밀도	1.2143 (rough estimate)
굴절률	1.4447 (estimate)
저장 조건	Inert atmosphere,Room Temperature
용해도	DMSO(약간 용해됨), 메탄올(약간 용해됨)
pKa(산도 계수)	8.63±0.10(Predicted)
물리적 상태	가루
색상	황백색에서 갈색까지
BRN	1936502
InChI	InChI=1S/C8H8O3/c1-5(9)6-2-7(10)4-8(11)3-6/h2-4,10-11H,1H3
InChIKey	WQXWIKCZNIGMAP-UHFFFAOYSA-N
SMILES	C(=O)(C1=CC(O)=CC(O)=C1)C
LogP(분배 계수)	1.019 (est)

화학적 성질

white to light yellow crystal powder

안전 및 규제

GHS 분류	WarningH315 (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)Aggregated GHS information provided per 53 reports by companies from 5 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.
Hazard Classes and Categories	Skin Irrit. 2 (100%)
수질 위해 등급(WGK)	3
관세 코드	29145090
위험 문구(R)	36/37/38
위험 표시	Xi
안전 문구(S)	26-37/39-36
위험 등급	Eye Irrit. 2Skin Irrit. 2STOT SE 3
저장 분류	11 - Combustible Solids

용도

3',5'-Dihydroxyacetophenone is a dihydroxy derivative of acetophenone. 3',5'-Dihydroxyacetophenone shows inhibitory activity towards plant germination and growth as well as some antitumor activity.

제조 및 합성 방법

제조 방법

Preparation from 3,5-dimethoxyacetophenone (SM) by demethylation with aluminium chloride in refluxing chlorobenzene (71%) The starting material (SM) was prepared by a three-step procedure from 3,5-dimethoxy-benzoic acid.