1-(4-(Methylthio)phenyl)ethan-1-one (HCID 74501)

이름 및 식별자

우선 이름: 1-(4-(Methylthio)phenyl)ethan-1-one
IUPAC: 1-(4-methylsulfanylphenyl)ethanone
영어명: 4'-Methylthioacetophenone
분자식: C9H10OS
분자량: 166.24

이름 및 동의어

1-(4-(Methylthio)phenyl)ethan-1-oneEthanone, 1-[4-(methylthio)phenyl]-1-[4-(Methylthio)phenyl]ethan-1-oneEINECS 217-213-1Ethanone, 1-(4-(methylthio)phenyl)-NSC 403927RefChem:424467217-213-11778-09-24'-(Methylthio)acetophenone1-(4-(Methylthio)phenyl)ethanone1-(4-methylsulfanylphenyl)ethanone

이름 더 보기

4-METHYLMERCAPTOACETOPHENONE4-(METHYLTHIO)ACETOPHENONE 99%4-(Methyl thio)p-Acetylthioanisole4'-MethylthioacetophGlycerol Impurity 244-(ACETYL)THIOANISOLE

4-(Methylthio)acetophenone1-[4-(methylsulfanyl)phenyl]ethan-1-one1-[4-(Methylsulfanyl)phenyl]ethanone4'-(Methylmercapto)acetophenone1-[4-(methylthio)phenyl]ethanonep-(methylthio)acetophenoneMFCD000398351-Acetyl-4-(methylthio)benzene

데이터베이스 식별자

CAS: 1778-09-2
PubChem CID: 74501
DTXSID: DTXSID3075129
UNII: FN9JM37X2P
EC Number: 217-213-1
Nikkaji: J203.176K

물성

구조 계산 물성

XLogP: 2.3
극성 표면적: 42.4 Å²
수소 결합 공여자 수: 0
수소 결합 수용자 수: 2
회전 가능 결합 수: 2
무거운 원자 수: 11
형식 전하: 0
복잡도: 136

실험 및 물리화학적 성질

SpringerMaterials PropertiesDielectric constant

물리화학적 성질

녹는점: 80 · 80-82 °C(lit.)
끓는 점: 135 °C · 135 °C
밀도: 1.1369 · 1.1369 (rough estimate)
굴절률: 1.56 · 1.5600 (estimate)
인화점: 135 °C/1mm · 135°C/1mm
저장 조건: Sealed in dry,Room Temperature
용해도: 클로로포름, 메탄올에 용해됨
물리적 상태: 고체
색상: 흰색에서 황백색까지
BRN: 1860517 · 1860517
InChI: InChI=1S/C9H10OS/c1-7(10)8-3-5-9(11-2)6-4-8/h3-6H,1-2H3
InChIKey: JECUZQLBQKNEMW-UHFFFAOYSA-N
SMILES: C(=O)(C1=CC=C(SC)C=C1)C
NIST: 4 · 4-CH3S-C6H4-COCH3(1778-09-2)
EPA: 4 · 4'-(Methylmercapto)acetophenone (1778-09-2)

화학적 성질

White to light yellow crystal powde

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 49 reports by companies from 7 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

유해성 정보

Regulatory InformationStatus: Active Update: 21-11-2017 https://echa.europa.eu/registration-dossier/-/registered-dossier/21181

Hazard Classes and CategoriesSkin Irrit. 2 (100%)

안전 데이터

wgk: 3
HS 번호: 29309099
risk_code: 36/37/38
hazard_code: Xi
safety_code: 26-36
위험 참고 사항: Irritant
Hazard Classifications: Eye Irrit. 2Skin Irrit. 2STOT SE 3
스토리지 클래스: 11 - Combustible Solids

화학 및 산업

응용 분야 · 2건

용도4′-(Methylthio)acetophenone may be used for the synthesis of Vioxx (Rofecoxib), an non-steroidal anti-inflammatory drug (NSAID). It may be used in the synthesis of (E)-1-[4-(methylsulfanyl)phenyl]-3-phenylprop-2-en-1-one.

일반 설명4′-(Methylthio)acetophenone (4-(Methylthio)acetophenone, p-(methylthio) acetophenone, 4-MTAP) is a sulphur containing organic building block. It is a key intermediate in drug synthesis. Its industrial preparation, via Friedel-Crafts acylation reaction in the presence of aluminium chloride as catalyst and acetyl chloride as acylating agent has been reported. It has been prepared by the acetylation reaction of thioanisole with acetic anhydride in the presence of solid acid catalyst.