1-(3-Fluoro-4-methoxyphenyl)ethan-1-one

HCID 96828CAS 455-91-4

기본 정보

표준 SMILES: COc1ccc(C(C)=O)cc1F
InChIKey: LQASUDVYVOFKNK-UHFFFAOYSA-N
분자식: C9H9FO2
평균 분자량: 168.16 g/mol
단동위원소 질량: 168.05865775

이름 및 식별자

우선 이름: 1-(3-Fluoro-4-methoxyphenyl)ethan-1-one
IUPAC: 1-(3-fluoro-4-methoxyphenyl)ethanone
영어명: 3-Fluoro-4-methoxyacetophenone
분자식: C9H9FO2
분자량: 168.16

이름 및 동의어

455-91-41-(3-Fluoro-4-methoxyphenyl)ethanone1-(3-Fluoro-4-methoxyphenyl)ethan-1-oneDTXSID30196541EINECS 207-253-8NSC 89731RefChem:423801DTXCID70119032207-253-83'-Fluoro-4'-methoxyacetophenone3-Fluoro-4-methoxyacetophenoneMFCD00026219

이름 더 보기

Deracoxib 3-FMAPBUTTPARK 153\33-60Deracoxib Impurity 13-FLURO-4-METHOXYACETOPHENONE3'-FLUORO-4-METHOXYACETOPHENONE3’-Fluoro-4’-methyoxyacetophenone3'-Fluoro-4'-methoxyacetophenone98%3'-Fluoro-4'-methoxyacetophenone>

Ethanone, 1-(3-fluoro-4-methoxyphenyl)-Acetophenone, 3'-fluoro-4'-methoxy-3'-Fluoro-4'methoxyacetophenoneSTK036599CS-W0178111-acetyl-3-fluoro-4-methoxybenzene3 inverted exclamation mark -Fluoro-4 inverted exclamation mark -methoxyacetophenone1-(3-fluoro-4-methoxy-phenyl)ethanone

데이터베이스 식별자

CAS: 455-91-4
PubChem CID: 96828
DTXSID: DTXSID30196541
EC Number: 207-253-8
Nikkaji: J196.163B

물성

구조 계산 물성

XLogP: 1.7
극성 표면적: 26.3 Å²
수소 결합 공여자 수: 0
수소 결합 수용자 수: 3
회전 가능 결합 수: 2
무거운 원자 수: 12
형식 전하: 0
복잡도: 170

실험 및 물리화학적 성질

SpringerMaterials Properties13C nuclear magnetic resonance spectrum

Endocrine DisruptorsPotential endocrine disrupting compound

물리화학적 성질

녹는점: 92 · 92-94 °C(lit.)
끓는 점: 147 · 147-148 °C20 mm Hg(lit.)
밀도: 1.141 · 1.1410 (estimate)
인화점: 147 · 147-148°C/20mm
저장 조건: Sealed in dry,Room Temperature
물리적 상태: powder to crystal
색상: 흰색에서 거의 흰색
BRN: 2084062 · 2084062
InChI: 1S/C9H9FO2/c1-6(11)7-3-4-9(12-2)8(10)5-7/h3-5H,1-2H3
InChIKey: LQASUDVYVOFKNK-UHFFFAOYSA-N
SMILES: COc1ccc(cc1F)C(C)=O
NIST: 3 · Acetophenone, 3'-fluoro-4'-methoxy-(455-91-4)

안전 및 규제

GHS 분류

GHS Classification · 4건

Warning

H315 (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 102 reports by companies from 8 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

유해성 정보

Hazard Classes and CategoriesSkin Irrit. 2 (100%)

안전 데이터

wgk: 3
HS 번호: 2914790090
risk_code: 36/37/38
hazard_code: Xi
safety_code: 26-37/39-36
위험 등급: IRRITANT
Hazard Classifications: Eye Irrit. 2Skin Irrit. 2STOT SE 3
스토리지 클래스: 11 - Combustible Solids

화학 및 산업

응용 분야

용도3’-Fluoro-4’methoxyacetophenone is used in the synthesis chalcones,

일반 설명3′-Fluoro-4′-methoxyacetophenone can be prepared by Friedel-Crafts reaction of o-fluoroanisole with acetic anhydride.

제조 방법

Obtained by fluorination of 4-methoxyacetophenone with manganese (IV) tetrafluoride formed in situ using manganese (IV) dioxide and pyridinium polyhydrogenofluoride under very mild conditions.