CAS 5455-59-4 2-Nitrobenzenesulfonamide (HCID 138510)

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Basic information

CAS: 5455-59-4
Standard SMILES: NS(=O)(=O)c1ccccc1[N+](=O)[O-]
InChIKey: GNDKYAWHEKZHPJ-UHFFFAOYSA-N
Molecular formula: C6H6N2O4S
Average molar mass: 202.19 g/mol
Monoisotopic mass: 202.00482767

Names & identifiers

Preferred name: 2-Nitrobenzenesulfonamide
IUPAC: 2-nitrobenzenesulfonamide
English name: 2-Nitrobenzenesulfonamide
Molecular formula: C6H6N2O4S
Molecular weight: 202.19

Names & synonyms

2-NitrobenzenesulfonamideRefChem:477193625-668-65455-59-42-nitrobenzene-1-sulfonamide2-Nitro-benzenesulfonamide2-NitrobenzenesulphonamideMFCD00009807Benzenesulfonamide, 2-nitro-NSC629275SCHEMBL370668SCHEMBL7256089

Show more names

NSC 23381NSC 6292752-NITROPHENYLSULFAMIDE2-Nitrobenzolsulfonamid2-Nitro-benzenesulfomideO-NITROBENZENESULFONAMIDE2-Nitrobenaenesulfonamide2-NITROBENZENESULFONYLAMINE

CS-W008096HY-W008096NSC-629275SB37611SY058096Z45415562nitrobenzenesulfonamideAdrenalonu

Database identifiers

CAS: 5455-59-4
PubChem CID: 138510
DTXSID: DTXSID30202974
ChEMBL: CHEMBL361396
EC Number: 625-668-6
Nikkaji: J236.633I

Properties

Computed structural properties

XLogP: 0.3
Topological polar surface area: 114 Å²
Hydrogen bond donors: 1
Hydrogen bond acceptors: 5
Rotatable bonds: 1
Heavy atoms: 13
Formal charge: 0
Complexity: 289

Experimental & physicochemical properties

SpringerMaterials PropertiesChemical shift

Physicochemical properties

Melting point: 190 · 190-192 °C (lit.)
Boiling point: 418.8 · 418.8±47.0 °C(Predicted)
Density: 1.505 · 1.505 (estimate)
refractive index: 1.649 · 1.6490 (estimate)
storage temp.: Sealed in dry,Room Temperature
solubility: DMSO, Methanol (Slightly, Heated, Sonicated)
form: solid
pka: 9.24 · 9.24±0.60(Predicted)
color: Off-White to Brown
Water Solubility: Slightly soluble in water.
BRN: 2214215 · 2214215
InChI: InChI=1S/C6H6N2O4S/c7-13(11,12)6-4-2-1-3-5(6)8(9)10/h1-4H,(H2,7,11,12)

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 48 reports by companies from 8 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.