4-Nitrobenzenesulfonamide (HCID 22784)

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 properties

XLogP: 0.6
Topological polar surface area: 114 Å²
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: C1(S(N)(=O)=O)=CC=C([N+]([O-])=O)C=C1
CAS DataBase Reference: 6325 · 6325-93-5(CAS DataBase Reference)
FDA UNII: 52 O8Y8B · TUF52O8Y8B
EPA Substance Registry System: 4 · Benzenesulfonamide, 4-nitro- (6325-93-5)
UNSPSC Code: 12352100 · 12352100
NACRES: 22 · NA.22
Symbol(GHS): 7 · GHS07
Signal word: Warning
Hazard statements: 315 · H315-H319-H335
Precautionary statements: 261 · P261-P264-P271-P280-P302+P352-P305+P351+P338
target organs: Respiratory system
PPE: 95 · dust mask type N95 (US), Eyeshields, Gloves
Hazard Codes: Xi,Xn
Risk Statements: 36 · 36/37/38-20/21/22
Safety Statements: 26 · 26-37/39-36/37/39-22
WGK Germany: 3 · 3
RTECS: 2975000 · DB2975000
TSCA: TSCA listed
HS Code: 29214990 · 29214990
Storage Class: 11 · 11 - Combustible Solids
Hazard Classifications: 2 Skin · Eye Irrit. 2Skin Irrit. 2STOT SE 3

Safety & regulation

GHS classification

GHS Classification · 4 items

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: P261-P264-P271-P280-P302+P352-P305+P351+P338

Chemistry & industry

Uses & manufacturing

General Manufacturing InformationBenzenesulfonamide, 4-nitro-: INACTIVE

Applications · 2 items

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.