Basic information
- CAS
35216-39-8- Standard SMILES
CS(=O)(=O)c1cccc(N)c1- InChIKey
MBNPJRQKQLLRIS-UHFFFAOYSA-N- Molecular formula
- C7H9NO2S
- Average molar mass
- 171.22 g/mol
- Monoisotopic mass
- 171.03539953
Names & identifiers
- Preferred name
- 3-(Methylsulphonyl)aniline
- IUPAC
- 3-methylsulfonylaniline
- English name
- 3-(METHYLSULFONYL)ANILINE
- Molecular formula
- C7H9NO2S
- Molecular weight
- 171.22
Names & synonyms
3-(Methylsulphonyl)anilineRefChem:495583690-835-23-(methylsulfonyl)aniline35216-39-83-methylsulfonylaniline3-methanesulfonylanilineMFCD037644283-(Methanesulfonyl)aniline3-(methylsulfonyl)phenylamine3-methanesulphonyl-phenylamineSCHEMBL283512
Show more names
m-(Methylsulfonyl)aniline3-MethylsulfonylphenylamineP-Toluene Suphonamide (PTSA)3-Aminophenyl methyl sulfone3-(methylsulfonyl)Benzenamine3-Aminophenyl methyl sulphone
AKOS003335580SY006327AE-562/41004002Benzenamine, 3-(methylsulfonyl)-m-methylsulfonylanilineAM8037593-methanesulphonylanilineMBNPJRQKQLLRIS-UHFF
Database identifiers
- CAS
35216-39-8- PubChem CID
- 428029
- DTXSID
DTXSID60330234- EC Number
- 690-835-2
Properties
Computed structural properties
- XLogP
- 0.3
- Topological polar surface area
- 68.5 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 3
- Rotatable bonds
- 1
- Heavy atoms
- 11
- Formal charge
- 0
- Complexity
- 217
Experimental & physicochemical properties
SpringerMaterials Properties13C nuclear magnetic resonance spectrum
Physicochemical properties
- Melting point
- 72 °C · 72 °C
- Boiling point
- 165 · 165-170 °C(Press: 0.3 Torr)
- Density
- 1.282 · 1.282±0.06 g/cm3(Predicted)
- storage temp.
- Keep in dark place,Inert atmosphere,Room temperature
- form
- solid
- pka
- 2.66 · 2.66±0.10(Predicted)
- color
- Light red
- Symbol(GHS)
- 7 · GHS07
- Signal word
- Warning
- Hazard statements
- 315 · H315-H319-H335
- Precautionary statements
- 261 · P261-P305+P351+P338
- HS Code
- 2921420090 · 2921420090
Safety & regulation
Safety information is for reference only and does not replace the supplier’s Safety Data Sheet (SDS), applicable regulations, or professional assessment.
GHS classification
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 30 reports by companies from 3 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.
Hazard information
Hazard Classes and CategoriesSkin Irrit. 2 (100%)
Safety data
- hs_code
- 2921420090
- Signal word
- Warning
- Symbol(GHS)
- GHS07
- Hazard statements
- H315-H319-H335
- Precautionary statements
- P261-P305+P351+P338
Chemistry & industry
Applications
Uses3-(Methylsulfonyl)aniline is used in the preparation of substituted pyrazolopyrimidines as IRAK4 kinase inhibitors.
Upstream & downstream products
Upstream raw materials
Suppliers57 total
Related reactions
59 records
Compound notes
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