4-(Methylsulfonyl)aniline

HCID 79617CAS 5470-49-5

부분 구조 검색 유사 구조 찾기

기본 정보

표준 SMILES: CS(=O)(=O)c1ccc(N)cc1
InChIKey: XJEVFFNOMKXBLU-UHFFFAOYSA-N
분자식: C7H9NO2S
평균 분자량: 171.22 g/mol
단동위원소 질량: 171.03539953

개요

structure in first source

이름 및 식별자

우선 이름: 4-(Methylsulfonyl)aniline
IUPAC: 4-methylsulfonylaniline
영어명: 4-Methylsulfonylaniline
분자식: C7H9NO2S
분자량: 171.22

이름 및 동의어

4-(Methylsulfonyl)aniline5470-49-54-MesylanilineBenzenamine, 4-(methylsulfonyl)-UZ65E6P9TFAI3-08088NSC-27552NSC-229035DTXSID50203165RefChem:524406DTXCID50125656226-803-8

이름 더 보기

ESAX-011(4-mesylphenyl)amine-(Methylsulfonyl)aniline4-Methyl-Sulphony anilinep-(Methylsulfonyl)aniline4-(Methansulfonyl)aniline4-MethylsulfonylanilineHCl

4-methylsulfonylaniline4-methanesulfonylaniline4-AMINOPHENYL METHYL SULFONEMFCD00025353p-aminophenyl methyl sulfone4-Aminophenyl methyl sufhone4-(methylsulphonyl)anilineAniline, p-(methylsulfonyl)-

데이터베이스 식별자

CAS: 5470-49-5
PubChem CID: 79617
DTXSID: DTXSID50203165
ChEMBL: CHEMBL1329603
UNII: UZ65E6P9TF
EC Number: 226-803-8
Nikkaji: J210.549G

물성

구조 계산 물성

XLogP: -0.1
극성 표면적: 68.5 Å²
수소 결합 공여자 수: 1
수소 결합 수용자 수: 3
회전 가능 결합 수: 1
무거운 원자 수: 11
형식 전하: 0
복잡도: 209

실험 및 물리화학적 성질

SpringerMaterials Properties13C nuclear magnetic resonance spectrum

LogP-0.12

물리화학적 성질

녹는점: 243 · 243-245°C
끓는 점: 384.3 · 384.3±34.0 °C(Predicted)
밀도: 1.44 · 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
산도 계수 (pKa): 1 · pK1:1.48(+1) (25°C)
색상: 하얀색
수용성: 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 · 4-Aminophenyl methyl sufhone(5470-49-5)

안전 및 규제

GHS 분류

GHS Classification · 4건

Warning

H302 (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.

유해성 정보

Hazard Classes and CategoriesAcute Tox. 4 (42.9%)

안전 데이터

wgk: WGK 3
HS 번호: 2930909899
risk_code: 36/37/38-22
hazard_code: Xi,Xn
safety_code: 22-24/25
위험 등급: 6.1
위험 참고 사항: Irritant
Hazard Classifications: Acute Tox. 4 Oral
스토리지 클래스: 11 - Combustible Solids

화학 및 산업

응용 분야

용도It 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.