4-Mesylanilin

4-(Methylsulfonyl)aniline

HCID 79617CAS 5470-49-5

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Grundinformationen

Standard-SMILES: CS(=O)(=O)c1ccc(N)cc1
InChIKey: XJEVFFNOMKXBLU-UHFFFAOYSA-N
Summenformel: C7H9NO2S
Durchschnittliche Molmasse: 171,22 g/mol
Monoisotopische Masse: 171,03539953

Überblick

structure in first source

Namen und Bezeichner

Bevorzugter Name: 4-(Methylsulfonyl)aniline
IUPAC: 4-methylsulfonylaniline
Lokaler Name: 4-Mesylanilin
Englischer Name: 4-Methylsulfonylaniline
Summenformel: C7H9NO2S
Molmasse: 171.22

Namen und Synonyme

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

Weitere Namen anzeigen

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)-

Datenbank-Bezeichner

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

Eigenschaften

Berechnete Struktureigenschaften

XLogP: -0,1
Polarare Oberfläche (TPSA): 68,5 Å²
H-Brücken-Donoren: 1
H-Brücken-Akzeptoren: 3
Frei drehbare Bindungen: 1
Schwere Atome: 11
Formalladung: 0
Komplexität: 209

Experimentelle und physikochemische Eigenschaften

SpringerMaterials Properties13C nuclear magnetic resonance spectrum

LogP-0.12

Physikochemische Eigenschaften

Schmelzpunkt: 243 · 243-245°C
Siedepunkt: 384.3 · 384.3±34.0 °C(Predicted)
Dichte: 1.44 · 1.44
storage temp.: Keep in dark place,Sealed in dry,Room Temperature
Löslichkeit: Chloroform (Slightly, Sonicated), Ethyl Acetate (Slightly, Sonicated)
Aggregatzustand: Crystalline Powder
pka: 1 · pK1:1.48(+1) (25°C)
Farbe: White
Wasserlöslichkeit: Soluble in water.
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
CAS Datenbank: 5470 · 5470-49-5(CAS DataBase Reference)
NIST chemische Informationen: 4 · 4-Aminophenyl methyl sufhone(5470-49-5)

Sicherheit und Regulatorisches

GHS-Klassifizierung

GHS Classification · 4 Einträge

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.

Gefahrenhinweise

Hazard Classes and CategoriesAcute Tox. 4 (42.9%)

Sicherheitsdaten

wgk: WGK 3
hs_code: 2930909899
risk_code: 36/37/38-22
hazard_code: Xi,Xn
hazard_note: Irritant
safety_code: 22-24/25
hazard_class: 6.1
Speicherklasse: 11 - Combustible Solids
Hazard Classifications: Acute Tox. 4 Oral

Chemie und Industrie

Anwendungen

VerwendenIt 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.