4-(Methylsulfonyl)aniline

4-(METHYLSULFONYL)ANILINE · ESAX-011 · 4-mesylaniline · (4-mesylphenyl)amine · -(Methylsulfonyl)aniline · 4-Methyl-Sulphony aniline · p-(Methylsulfonyl)aniline · 4-(Methansulfonyl)aniline

https://huagongshe.com/ko/chemical/79617

식별자 및 물리적 특성

CAS No.	5470-49-5
분자식	C7H9NO2S
평균 분자량	171.22 g/mol
단동위원소 질량	171.03539953 g/mol
SMILES	CS(=O)(=O)c1ccc(N)cc1
InChIKey	XJEVFFNOMKXBLU-UHFFFAOYSA-N
PubChem CID	79617
ChEMBL	CHEMBL1329603
EC No.	226-803-8
DTXSID	DTXSID50203165

화학 및 물리적 성질

XLogP	-0.1
극성 표면적	68.5
수소 결합 공여자 수	1
수소 결합 수용자 수	3
회전 가능 결합 수	1
무거운 원자 수	11
형식 전하	0
복잡도	209
SpringerMaterials Properties	13C nuclear magnetic resonance spectrum
LogP(분배 계수)	-0.12
녹는점	243-245°C
끓는 점	384.3±34.0 °C(Predicted)
밀도	1.44
저장 조건	Keep in dark place,Sealed in dry,Room Temperature
용해도	클로로포름(약간 용해됨, 초음파 처리), 에틸아세테이트(약간 용해됨, 초음파 처리)
물리적 상태	결정성 분말
pKa(산도 계수)	pK1:1.48(+1) (25°C)
색상	하얀색
용해도	물에 용해됩니다.
InChI	1S/C7H9NO2S/c1-11(9,10)7-4-2-6(8)3-5-7/h2-5H,8H2,1H3
InChIKey	XJEVFFNOMKXBLU-UHFFFAOYSA-N
SMILES	CS(=O)(=O)c1ccc(N)cc1
NIST	4-Aminophenyl methyl sufhone(5470-49-5)

안전 및 규제

GHS 분류	WarningH302 (42.9%): Harmful if swallowed [Warning Acute toxicity, oral]P261, P264, P264+P265, P270, P271, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, P319, P321, P330, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)Aggregated GHS information provided per 7 reports by companies from 6 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.
Hazard Classes and Categories	Acute Tox. 4 (42.9%)
수질 위해 등급(WGK)	WGK 3
관세 코드	2930909899
위험 문구(R)	36/37/38-22
위험 표시	Xi,Xn
안전 문구(S)	22-24/25
위험 등급	6.1Acute Tox. 4 Oral
위험 참고 사항	Irritant
저장 분류	11 - Combustible Solids

용도

It is used as pharmaceutical intermediate. A series of 4-(methylsulfonyl)aniline derivatives were synthesized in order to obtain new compounds as a potential anti-inflammatory agents with expected selectivity against COX-2 enzyme.