Benzenesulfonamide, 3-nitro-

HCID 67138

Notes Reactions

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Basic information

CAS: 121-52-8
Standard SMILES: NS(=O)(=O)c1cccc([N+](=O)[O-])c1
InChIKey: TXTQURPQLVHJRE-UHFFFAOYSA-N
Molecular formula: C6H6N2O4S
Average molar mass: 202.19 g/mol
Monoisotopic mass: 202.00482767

Names & identifiers

Preferred name: Benzenesulfonamide, 3-nitro-
IUPAC: 3-nitrobenzenesulfonamide
English name: 3-Nitrobenzenesulfonamide
Molecular formula: C6H6N2O4S
Molecular weight: 202.19

Names & synonyms

3-Nitrobenzenesulfonamide121-52-8Benzenesulfonamide, 3-nitro-m-Nitrobenzenesulfonamide3-NitrobenzolesulfamideBenzenesulfonamide, m-nitro-m-NitrobenzenesulphonamideEINECS 204-477-8NSC 407487AI3-50018DTXSID1059527RefChem:563732

Show more names

3-nitrophenylsulfonamide3-nitro-benzenesulfonamid3 Nito Benzene Sulfonamide

DTXCID0033673Benzenesulfonamide, m-nitro-(8CI)204-477-83-nitrobenzene-1-sulfonamide3-nitrobenzenesulphonamideMFCD000079353-Nitro-benzenesulfonamideCHEMBL367035

Database identifiers

CAS: 121-52-8
PubChem CID: 67138
DTXSID: DTXSID1059527
ChEMBL: CHEMBL367035
EC Number: 204-477-8
Nikkaji: J62.945F

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: 289

Experimental & physicochemical properties

SpringerMaterials PropertiesDensity

LogP0.6

Ionization Efficiency · 6 items

Negative

1.5

10.5

Agilent XCT

Electrospray ionization

ammonia (10nM)

Physicochemical properties

Melting point: 166 · 166-168 °C (lit.)
Boiling point: 407.7 · 407.7±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: 9.47 · 9.47±0.60(Predicted)
form: Powder
color: White to off-white
Water Solubility: 444.8 mg/L · 444.8mg/L(15 ºC)
InChI: 1S/C6H6N2O4S/c7-13(11,12)6-3-1-2-5(4-6)8(9)10/h1-4H,(H2,7,11,12)
InChIKey: TXTQURPQLVHJRE-UHFFFAOYSA-N
SMILES: NS(=O)(=O)c1cccc(c1)[N+]([O-])=O
CAS DataBase Reference: 121 · 121-52-8(CAS DataBase Reference)
EPA Substance Registry System: 3 · Benzenesulfonamide, 3-nitro- (121-52-8)
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
Risk Statements: 36 · 36/37/38
Safety Statements: 26 · 26-37/39-36
WGK Germany: 3 · 3
TSCA: TSCA listed
HS Code: 29350090 · 29350090
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 41 reports by companies from 4 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.