4-(Methylsulfonyl)aniline

HCID 79617

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Basic information

CAS: 5470-49-5
Standard SMILES: CS(=O)(=O)c1ccc(N)cc1
InChIKey: XJEVFFNOMKXBLU-UHFFFAOYSA-N
Molecular formula: C7H9NO2S
Average molar mass: 171.22 g/mol
Monoisotopic mass: 171.03539953

Overview

structure in first source

Names & identifiers

Preferred name: 4-(Methylsulfonyl)aniline
IUPAC: 4-methylsulfonylaniline
English name: 4-Methylsulfonylaniline
Molecular formula: C7H9NO2S
Molecular weight: 171.22

Names & synonyms

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

Show more names

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)-

Database identifiers

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

Properties

Computed structural properties

XLogP: -0.1
Topological polar surface area: 68.5 Å²
Hydrogen bond donors: 1
Hydrogen bond acceptors: 3
Rotatable bonds: 1
Heavy atoms: 11
Formal charge: 0
Complexity: 209

Experimental & physicochemical properties

SpringerMaterials Properties13C nuclear magnetic resonance spectrum

LogP-0.12

Physicochemical properties

Melting point: 243 · 243-245°C
Boiling point: 384.3 · 384.3±34.0 °C(Predicted)
Density: 1.44 · 1.44
storage temp.: Keep in dark place,Sealed in dry,Room Temperature
solubility: Chloroform (Slightly, Sonicated), Ethyl Acetate (Slightly, Sonicated)
form: Crystalline Powder
pka: 1 · pK1:1.48(+1) (25°C)
color: White
Water Solubility: Soluble in water.
Sensitive: Light Sensitive
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 DataBase Reference: 5470 · 5470-49-5(CAS DataBase Reference)
FDA UNII: 65 E6P9TF · UZ65E6P9TF
NIST Chemistry Reference: 4 · 4-Aminophenyl methyl sufhone(5470-49-5)
UNSPSC Code: 12352200 · 12352200
NACRES: 21 · NA.21
Symbol(GHS): 7 · GHS07
Signal word: Warning
Hazard statements: 302 · H302-H312-H315-H319-H332-H335
Precautionary statements: 261 · P261-P280-P304+P340-P305+P351+P338-P405-P501a
Hazard Codes: Xi,Xn
Risk Statements: 36 · 36/37/38-22
Safety Statements: 22 · 22-24/25
WGK Germany: 3 · WGK 3
Hazard Note: Irritant
HazardClass: 6.1 · 6.1
HS Code: 2930909899 · 2930909899
Storage Class: 11 · 11 - Combustible Solids
Hazard Classifications: 4 Oral · Acute Tox. 4 Oral

Safety & regulation

GHS classification

GHS Classification · 4 items

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.

Hazard information

Hazard Classes and CategoriesAcute Tox. 4 (42.9%)

Safety data

wgk: WGK 3
hs_code: 2930909899
risk_code: 36/37/38-22
Signal word: Warning
Symbol(GHS): GHS07
hazard_code: Xi,Xn
hazard_note: Irritant
safety_code: 22-24/25
hazard_class: 6.1
Storage Class: 11 - Combustible Solids
Hazard statements: H302-H312-H315-H319-H332-H335
Hazard Classifications: Acute Tox. 4 Oral
Precautionary statements: P261-P280-P304+P340-P305+P351+P338-P405-P501a

Chemistry & industry

Applications

UsesIt 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.