2',3'-Dihydroxyacetophenone

HCID 6429110CAS 13494-10-5

부분 구조 검색 유사 구조 찾기

기본 정보

표준 SMILES: CC(=O)c1cccc(O)c1O
InChIKey: HEJLFBLJYFSKCE-UHFFFAOYSA-N
분자식: C8H8O3
평균 분자량: 152.15 g/mol
단동위원소 질량: 152.04734412

개요

2',3'-Dihydroxyacetophenone is an aromatic ketone.

이름 및 식별자

우선 이름: 2',3'-Dihydroxyacetophenone
IUPAC: 1-(2,3-dihydroxyphenyl)ethanone
영어명: 2',3'-DIHYDROXYACETOPHENONE
분자식: C8H8O3
분자량: 152.15

이름 및 동의어

1-(2,3-dihydroxyphenyl)ethanone13494-10-52',3'-DIHYDROXYACETOPHENONE2,3-dihydroxyacetophenone3-Acetyl-1,2-benzenediol1-(2,3-dihydroxyphenyl)ethan-1-oneDihydroxyacetophenone, 2,3-Acetophenone, dihydroxy-FEMA No. 3662UNII-65328I5OQPEthanone, 1-(2,3-dihydroxyphenyl)-Acetophenone, 2',3'-dihydroxy-

이름 더 보기

3-AcetylcatecholTerbutaline Impurity 282，3-dihydroxybenzenethyloneEthanone,1-(2,3-dihydroxyphenyl)-Hexanoicacid,5-methyl-8-oxo-,ethylester1-(2,3-Dihydroxyphenyl)ethanone - [D92546]Pyrazolo[1,5-a]pyridine-3-carboxylicacid,10-bromo-

Ethanone, 1-(dihydroxyphenyl)-65328I5OQPDTXSID40159147DIHYDROXYACETOPHENONE [FHFI]28604-78-6dihydroxyacetophenonesRefChem:80056DTXCID0081638

데이터베이스 식별자

CAS: 13494-10-5、28631-86-9
PubChem CID: 6429110
DTXSID: DTXSID40159147
ChEBI: CHEBI:173643
UNII: 65328I5OQP
Nikkaji: J141.630H

물성

구조 계산 물성

XLogP: 1.6
극성 표면적: 57.5 Å²
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

Food AdditivesFLAVORING AGENT OR ADJUVANT -> FDA Substance added to food

Solubility · 2건

(3,4-isomer) insoluble to slightly soluble in water; (2,5-isomer) slightly soluble in water; (3,5-isomer) soluble in water

moderately soluble (in ethanol)

Boiling Pointdecomposes

Melting Point97 - 98 °C

Physical Description · 2건

Solid

yellow needles or crystals

물리화학적 성질

녹는점: 198 · 198-200℃
끓는 점: 294 · 294.0±25.0 °C(Predicted)
밀도: 1.291 · 1.291±0.06 g/cm3(Predicted)
저장 조건: Sealed in dry,Room Temperature
용해도: 클로로포름, 메탄올에 용해됨
물리적 상태: 고체
산도 계수 (pKa): 8.98 · 8.98±0.10(Predicted)
색상: 옅은 노랑
InChI: InChI=1S/C8H8O3/c1-5(9)6-3-2-4-7(10)8(6)11/h2-4,10-11H,1H3
InChIKey: HEJLFBLJYFSKCE-UHFFFAOYSA-N
SMILES: C(=O)(C1=CC=CC(O)=C1O)C

안전 및 규제

유해성 정보

Regulatory Information · 2건

Chemical: Ethanone, 1-phenyl-, dihydroxy derivative

Commission Regulation (EC) No 1565/2000 (Repealed by Com. Implementing Reg. (EU) No 872/2012)

안전 데이터

risk_code: 36/37/38
safety_code: 26-36/37/39

화학 및 산업

약리 정보

Cellular LocationsCytoplasm

용도 및 제조

Use Classification · 2건

Flavoring Agents -> JECFA Flavorings Index

Flavouring Agent -> FLAVOURING_AGENT -> JECFA Functional Classes

응용 분야

용도2',3'-DIHYDROXYACETOPHENONE is a reagent used in the synthesis of antiproliferative agents, opioid receptor agonists, and anticoagulants.

제조 방법

Also obtained by bioconversion of acetophenone through the living cells of Escherichia coli carrying plasmid pUC6256B expressing todCI-bphA2A3A4 and bphB (39.2%).