1-(4-(Methylthio)phenyl)ethan-1-one
기본 정보
- CAS
1778-09-2- 표준 SMILES
CSc1ccc(C(C)=O)cc1- InChIKey
JECUZQLBQKNEMW-UHFFFAOYSA-N- 분자식
- C9H10OS
- 평균 분자량
- 166.24 g/mol
- 단동위원소 질량
- 166.04523594
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 Ų
- 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
안전 및 규제
안전 정보는 참고용이며, 공급업체의 물질안전보건자료(SDS), 관련 법규 및 전문가 평가를 대체하지 않습니다.
GHS 분류
GHS Classification
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
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.
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