메틸4-플루오로벤조일아세테이트

Methyl 4-fluorobenzoylacetate

HCID 579425

노트 반응

부분 구조 검색 유사 구조 찾기

기본 정보

CAS: 63131-29-3
표준 SMILES: COC(=O)CC(=O)c1ccc(F)cc1
InChIKey: HGLVYXXPRSNKQN-UHFFFAOYSA-N
분자식: C10H9FO3
평균 분자량: 196.17 g/mol
단동위원소 질량: 196.05357237

이름 및 식별자

우선 이름: Methyl 4-fluorobenzoylacetate
IUPAC: methyl 3-(4-fluorophenyl)-3-oxopropanoate
현지명: 메틸4-플루오로벤조일아세테이트
영어명: Methyl 4-fluorobenzoylacetate
분자식: C10H9FO3
분자량: 196.18

이름 및 동의어

Methyl 4-fluorobenzoylacetate63131-29-3EINECS 263-889-6DTXSID30212477RefChem:816424DTXCID30134968263-889-6Methyl 3-(4-fluorophenyl)-3-oxopropanoateMFCD00000355METHYL4-FLUOROBENZOYLACETATE4-Fluorobenzoylacetic Acid Methyl Ester3-(4-Fluoro-phenyl)-3-oxo-propionic acid methyl ester

이름 더 보기

메틸4-플루오로벤조일아세테이트Methyle4-fluorobenzoylacetateMethyl 4'-fluorobenzoylacetatemethyl 4'-fluorobenzoylacetatesMethyl4-Fluorobenzoylacetate>Methyl4-fluorobenzoylacetate,95%Methyl 4-fluorobenzoylacetate,99%Methyl4- fluorobenzoylacetic acidMethyl-2-(4-fluorobenzoyl)acetate

Methyl 4-fluorobenzoylacetate, 95%Methyl p-fluorobenzoylacetateBenzenepropanoic acid, 4-fluoro-beta-oxo-, methyl esterMethyl (4-fluorobenzoyl)acetatemethyl-4-fluorobenzoylacetateSCHEMBL4524623-(4-Fluorophenyl)-3-oxopropionic Acid Methyl EsterSCHEMBL3627447

데이터베이스 식별자

CAS: 63131-29-3
PubChem CID: 579425
DTXSID: DTXSID30212477
EC Number: 263-889-6
Nikkaji: J236.219H

물성

구조 계산 물성

XLogP: 1.7
극성 표면적: 43.4 Å²
수소 결합 공여자 수: 0
수소 결합 수용자 수: 4
회전 가능 결합 수: 4
무거운 원자 수: 14
형식 전하: 0
복잡도: 219

물리화학적 성질

끓는 점: 91 °C/5mm · 91°C/5mm
밀도: 1.228 g/mL · 1.228 g/mL at 25 °C (lit.)
굴절률: 20 · n20/D 1.521(lit.)
인화점: 230 °F · >230 °F
저장 조건: Sealed in dry,Room Temperature
산도 계수 (pKa): 9.8 · 9.80±0.25(Predicted)
물리적 상태: 액체
색상: 무색~짙은 노란색의 투명한
BRN: 3050469 · 3050469
InChI: 1S/C10H9FO3/c1-14-10(13)6-9(12)7-2-4-8(11)5-3-7/h2-5H,6H2,1H3
InChIKey: HGLVYXXPRSNKQN-UHFFFAOYSA-N
SMILES: COC(=O)CC(=O)c1ccc(F)cc1

화학적 성질

clear yellow liquid

안전 및 규제

GHS 분류

GHS Classification · 5건

This chemical does not meet GHS hazard criteria for 66.7% (2 of 3) of all reports.

Warning

H315 (33.3%): 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 3 reports by companies from 3 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

유해성 정보

Hazard Classes and CategoriesSkin Irrit. 2 (33.3%)

안전 데이터

wgk: 3
HS 번호: 29183000
safety_code: 23-24/25
스토리지 클래스: 10 - Combustible liquids

화학 및 산업

응용 분야

용도Methyl 4-fluorobenzoylacetate was used in the synthesis of:3-amino-4-(-4-fluoro-phenyl)furazanseries of substituted coumarin derivatives, potential 5-lipoxygenase inhibitors