3-(Benzenesulfonyl)aniline
Basic information
- CAS
26815-49-6- Standard SMILES
Nc1cccc(S(=O)(=O)c2ccccc2)c1- InChIKey
RNDWVSUBNRMXMN-UHFFFAOYSA-N- Molecular formula
- C12H11NO2S
- Average molar mass
- 233.29 g/mol
- Monoisotopic mass
- 233.05104977
Names & identifiers
- Preferred name
- 3-(Benzenesulfonyl)aniline
- IUPAC
- 3-(benzenesulfonyl)aniline
- English name
- 3-(phenylsulfonyl)benzenamine
- Molecular formula
- C12H11NO2S
- Molecular weight
- 233.29
Names & synonyms
3-(benzenesulfonyl)aniline26815-49-63-(phenylsulfonyl)benzenamineDTXSID60333144RefChem:494230DTXCID70284234862-537-43-(PHENYLSULFONYL)ANILINE3-Amino-diphenylsulfon3-aminodiphenyl sulfone3-(Phenylsulfonyl)phenylamineSCHEMBL487472
Show more names
BenzenaMine, 3-(phenylsulfonyl)-
CHEMBL432327SCHEMBL5132685BBA81549AKOS022658655AT13309CS-0215903EN300-307660Z2050083671
Database identifiers
- CAS
26815-49-6- PubChem CID
- 486361
- DTXSID
DTXSID60333144- ChEMBL
CHEMBL432327- EC Number
- 862-537-4
- Nikkaji
- J3.256.812B
Properties
Computed structural properties
- XLogP
- 1.7
- Topological polar surface area
- 68.5 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 3
- Rotatable bonds
- 2
- Heavy atoms
- 16
- Formal charge
- 0
- Complexity
- 314
Physicochemical properties
- Melting point
- 117 °C · 117 °C
- Boiling point
- 460 · 460.0±28.0 °C(Predicted)
- Density
- 1.295 · 1.295±0.06 g/cm3(Predicted)
- pka
- 2.69 · 2.69±0.10(Predicted)
- Symbol(GHS)
- 7 · GHS07
- Signal word
- Warning
- Hazard statements
- 319 · H319-H335-H302-H315
- Precautionary statements
- 264 · P264-P280-P305+P351+P338-P337+P313P-P264-P270-P301+P312-P330-P501-P264-P280-P302+P352-P321-P332+P313-P362
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
H302 (100%): 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)
The GHS information provided by 1 company from 1 notification to the ECHA C&L Inventory.
Hazard information
Hazard Classes and CategoriesAcute Tox. 4 (100%)
Safety data
- Signal word
- Warning
- Symbol(GHS)
- GHS07
- Hazard statements
- H319-H335-H302-H315
- Precautionary statements
- P264-P280-P305+P351+P338-P337+P313P-P264-P270-P301+P312-P330-P501-P264-P280-P302+P352-P321-P332+P313-P362
Chemistry & industry
Upstream & downstream products
Downstream products
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Related reactions
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Compound notes
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