4-Nitrobenzenesulfonamide
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Basic information
- CAS
6325-93-5- Standard SMILES
NS(=O)(=O)c1ccc([N+](=O)[O-])cc1- InChIKey
QWKKYJLAUWFPDB-UHFFFAOYSA-N- Molecular formula
- C6H6N2O4S
- Average molar mass
- 202.19 g/mol
- Monoisotopic mass
- 202.00482767
Names & identifiers
- Preferred name
- 4-Nitrobenzenesulfonamide
- IUPAC
- 4-nitrobenzenesulfonamide
- English name
- 4-Nitrobenzenesulfonamide
- Molecular formula
- C6H6N2O4S
- Molecular weight
- 202.19
Names & synonyms
4-NITROBENZENESULFONAMIDE6325-93-5p-NitrobenzenesulfonamideBenzenesulfonamide, 4-nitro-p-Nitrophenylsulfonamide4-NitrobenzolesulfamideBenzenesulfonamide, p-nitro-nosylamide4-Nitro-benzenesulfonamide4-NitrobenzolsulfonamideUNII-TUF52O8Y8BEINECS 228-691-6
Show more names
4-nitro-benzenesulfonamidp-nitro-benzenesulfonamid4-nitrobenzenesulphonamideBenzenesulfonamide,p-nitro-Benzenesulfonamide,4-nitro-
TUF52O8Y8BNSC 31148BRN 2214218NSC-31148DTXSID20642364-11-00-00193 (Beilstein Handbook Reference)4-NITROBENZENESULFONAMIDE [MI]RefChem:100043
Database identifiers
- CAS
6325-93-5- PubChem CID
- 22784
- DTXSID
DTXSID2064236- ChEMBL
CHEMBL282157- UNII
- TUF52O8Y8B
- EC Number
- 228-691-6
- Nikkaji
- J41.363A
Properties
Computed structural propertiesFilling in
- XLogP
- 0.6
- Topological polar surface area
- 114 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 5
- Rotatable bonds
- 1
- Heavy atoms
- 13
- Formal charge
- 0
- Complexity
- 281
Experimental & physicochemical properties
SpringerMaterials Properties15N nuclear magnetic resonance spectrum
Physicochemical properties
- Melting point
- 178 · 178-180 °C (lit.)
- Boiling point
- 417.8 · 417.8±47.0 °C(Predicted)
- Density
- 1.505 · 1.505 (estimate)
- refractive index
- 1.649 · 1.6490 (estimate)
- storage temp.
- Sealed in dry,Room Temperature
- pka
- 9.48 · 9.48±0.10(Predicted)
- form
- Crystalline Powder
- color
- Light yellow to beige
- Water Solubility
- 606.6 mg/L · 606.6mg/L(15 ºC)
- InChI
- InChI=1S/C6H6N2O4S/c7-13(11,12)6-3-1-5(2-4-6)8(9)10/h1-4H,(H2,7,11,12)
- InChIKey
- QWKKYJLAUWFPDB-UHFFFAOYSA-N
- SMILES
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 44 reports by companies from 4 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
- PPE
- dust mask type N95 (US), Eyeshields, Gloves
- wgk
- 3
- tsca
- TSCA listed
- rtecs
- DB2975000
- hs_code
- 29214990
- risk_code
- 36/37/38-20/21/22
- Signal word
- Warning
- Symbol(GHS)
- GHS07
- hazard_code
- Xi,Xn
- safety_code
- 26-37/39-36/37/39-22
- Storage Class
- 11 - Combustible Solids
- target organs
- Respiratory system
- Hazard statements
- H315-H319-H335
- Hazard Classifications
- Eye Irrit. 2Skin Irrit. 2STOT SE 3
- Precautionary statements
Chemistry & industry
Uses & manufacturing
General Manufacturing InformationBenzenesulfonamide, 4-nitro-: INACTIVE
Applications
Uses4-Nitrobenzenesulfonamide is the nitrene source during on pot procedure for copper(I)-catalyzed asymmetric alkene aziridination. It reacts with diazacrown ether, N,N′-dibenzyl-1,7,10,16-tetraoxo-4,13-diazacyclooctadecane to form molecular complexes.
General Description4-Nitrobenzenesulfonamide is the nitrene source during on pot procedure for copper(I)-catalyzed asymmetric alkene aziridination. It reacts with diazacrown ether, N,N′-dibenzyl-1,7,10,16-tetraoxo-4,13-diazacyclooctadecane to form molecular complexes.
Upstream & downstream products
Upstream raw materials
Downstream products
Related reactions
352 records
Compound notes
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