CAS 6269-91-6 2-Methyl-5-nitrobenzene-1-sulfonamide (HCID 234282)

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Basic information

CAS: 6269-91-6
Standard SMILES: Cc1ccc([N+](=O)[O-])cc1S(N)(=O)=O
InChIKey: CLXWMMGXFSZUNP-UHFFFAOYSA-N
Molecular formula: C7H8N2O4S
Average molar mass: 216.22 g/mol
Monoisotopic mass: 216.02047774

Names & identifiers

Preferred name: 2-Methyl-5-nitrobenzene-1-sulfonamide
IUPAC: 2-methyl-5-nitrobenzenesulfonamide
English name: 2-Methyl-5-nitrobenzenesulfonamide
Molecular formula: C7H8N2O4S
Molecular weight: 216.22

Names & synonyms

2-methyl-5-nitrobenzene-1-sulfonamideRefChem:475718963-350-12-methyl-5-nitrobenzenesulfonamide6269-91-62-Methyl-5-nitrobenzenesulphonamideMFCD00115503Benzenesulfonamide, 2-methyl-5-nitro-3-aminosulfonyl-4-methylnitrobenzeneBBL003961STK396673AKOS001037940

Show more names

Pazopanib Impurity 18BUTTPARK 52\04-61IFLAB-BB F1084-0158Pazopanil impurity 104-Nitro-2-toluenesulfonamide4-nitrotoluene-2-sulfonamide2-Methyl-5-nitrobenzenesulfomide2-Methyl-5-nitrosulfonylbenzamide

SB79182CS-00125332-methyl-5-nitro-benzenesulfonamide5-Nitro-o-toluenesulfonamide; 2-Methyl-5-nitrobenzenesulfonamide; 3-Aminosulfonyl-4-methylnitrobenzene; NSC 33880BCP14877NSC33880p-NitrotoluolsulfamidFT-0658937

Database identifiers

CAS: 6269-91-6
PubChem CID: 234282
DTXSID: DTXSID50283866

Properties

Computed structural properties

XLogP: 0.7
Topological polar surface area: 114 Å²
Hydrogen bond donors: 1
Hydrogen bond acceptors: 5
Rotatable bonds: 1
Heavy atoms: 14
Formal charge: 0
Complexity: 316

Experimental & physicochemical properties

SpringerMaterials PropertiesDensity

Physicochemical properties

Melting point: 197 · 197-199
Boiling point: 431.4 · 431.4±55.0 °C(Predicted)
Density: 1.475 · 1.475±0.06 g/cm3(Predicted)
storage temp.: 2 · 2-8°C
solubility: Chloroform (Sparingly), Methanol (Slightly)
form: Solid
pka: 9.56 · 9.56±0.60(Predicted)
color: Yellow to Dark Yellow
CAS DataBase Reference: 6269 · 6269-91-6(CAS DataBase Reference)
Symbol(GHS): 7 · GHS07
Signal word: Warning
Hazard statements: 302 · H302
Precautionary statements: 280 · P280-P305+P351+P338

Safety & regulation

GHS classification

GHS Classification · 4 items

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

hs_code: 2935909099
Signal word: Warning
Symbol(GHS): GHS07
hazard_code: Xi
hazard_note: Irritant
Hazard statements: H302
Precautionary statements: P280-P305+P351+P338

Chemistry & industry

Applications

Uses2-Methyl-5-nitrobenzenesulfonamide is a chemical reagent in the synthesis of good inhibitors of cancer-related carbonic anhydrase. Also used in the synthesis of novel deacetylase inhibitors used in anti-tumor therapy.