CAS 1481-27-2 4'-Fluoro-2'-hydroxyacetophenone (HCID 2737326)

기본 정보

CAS: 1481-27-2
표준 SMILES: CC(=O)c1ccc(F)cc1O
InChIKey: HLTBTUXAMVOKIH-UHFFFAOYSA-N
분자식: C8H7FO2
평균 분자량: 154.14 g/mol
단동위원소 질량: 154.04300762

이름 및 식별자

우선 이름: 4'-Fluoro-2'-hydroxyacetophenone
IUPAC: 1-(4-fluoro-2-hydroxyphenyl)ethanone
영어명: 4'-Fluoro-2'-hydroxyacetophenone
분자식: C8H7FO2
분자량: 154.14

이름 및 동의어

4'-Fluoro-2'-hydroxyacetophenone1481-27-21-(4-fluoro-2-hydroxyphenyl)ethanone4-Fluoro-2-hydroxyacetophenone1-(4-fluoro-2-hydroxyphenyl)ethan-1-oneEthanone, 1-(4-fluoro-2-hydroxyphenyl)-MFCD001432031-(4-fluoro-2-hydroxy-phenyl)ethanone1-acetyl-4-fluoro-2-hydroxybenzene1-(2-Hydroxy-4-fluorophenyl)ethanone1-[2-hydroxy-4-fluorophenyl]ethanone4/'-Fluoro-2/'-hydroxyacetophenone

이름 더 보기

4'-Fluoro-2'-hydroxy4-FLUORO-2-HYDROXYACETOPHEuoro-2'-hydroxyacetophenone4-Fluoro-2-hydroxyacethophenone4'-Fluoro-2'-hydroxyacetophenone>4'-Fluoro-2'-hydroxyacetophenone98%

2-acetyl-5-fluorophenolSCHEMBL5374884'-fluoro-2'hydroxyacetophenoneSCHEMBL29797486DTXSID30371992CL8668SBB063885AKOS005207270

데이터베이스 식별자

CAS: 1481-27-2
PubChem CID: 2737326
DTXSID: DTXSID30371992
EC Number: 604-626-0
Nikkaji: J1.026.010H

물성

구조 계산 물성

XLogP: 2.1
극성 표면적: 37.3 Å²
수소 결합 공여자 수: 1
수소 결합 수용자 수: 3
회전 가능 결합 수: 1
무거운 원자 수: 11
형식 전하: 0
복잡도: 158

물리화학적 성질

녹는점: 32 · 32-34°C
끓는 점: 65 °C · 65°C 2mm
밀도: 1.185 · 1.1850 (estimate)
인화점: 98 °C · 98°C
저장 조건: Inert atmosphere,Room Temperature
물리적 상태: powder to lump
산도 계수 (pKa): 9.17 · 9.17±0.10(Predicted)
색상: 흰색에서 거의 흰색
BRN: 2249799 · 2249799
InChI: InChI=1S/C8H7FO2/c1-5(10)7-3-2-6(9)4-8(7)11/h2-4,11H,1H3
InChIKey: HLTBTUXAMVOKIH-UHFFFAOYSA-N
SMILES: C(=O)(C1=CC=C(F)C=C1O)C

화학적 성질

Colorless to yellow liquid

안전 및 규제

GHS 분류

GHS Classification · 5건

Warning

H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]；H319 (100%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]；H335 (98%): May cause respiratory irritation [Warning Specific target organ toxicity, single exposure; Respiratory tract 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 50 reports by companies from 9 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.；Information may vary between notifications depending on impurities, additives, and other factors. The percentage value in parenthesis indicates the notified classification ratio from companies that provide hazard codes. Only hazard codes with percentage values above 10% are shown. For more detailed information, please visit ECHA C&L website.

유해성 정보

Hazard Classes and CategoriesSkin Irrit. 2 (100%)；Eye Irrit. 2 (100%)；STOT SE 3 (98%)

안전 데이터

wgk: 3
HS 번호: 29147000
risk_code: 36/37/38
hazard_code: Xi
safety_code: 26-36/37/39-36
위험 등급: IRRITANT
Hazard Classifications: Eye Irrit. 2Skin Irrit. 2STOT SE 3
스토리지 클래스: 11 - Combustible Solids

화학 및 산업

응용 분야 · 2건

용도4′-Fluoro-2′-hydroxyacetophenone may be used in the preparation of series of 4′-fluoro-2′-hydroxychalcones, via aldol condensation with substituted aldehydes followed by cyclization with hydrazine hydrate.

일반 설명4′-Fluoro-2′-hydroxyacetophenone is a substituted acetophenone derivative. Biological Baeyer-Villiger oxidation of 4′-fluoro-2′-hydroxyacetophenone to 4-fluorocatechol by using whole cells of Pseudomonas fluorescens ACB has been reported. Its crystals belong to the monoclinic crystal system and space group P21/n.