p-Cyanobenzenesulphonamide

HCID 76566CAS 3119-02-6

Substructure search Find similar structures

Basic information

Standard SMILES: N#Cc1ccc(S(N)(=O)=O)cc1
InChIKey: UZECCNDOASGYNH-UHFFFAOYSA-N
Molecular formula: C7H6N2O2S
Average molar mass: 182.2 g/mol
Monoisotopic mass: 182.01499843

Names & identifiers

Preferred name: p-Cyanobenzenesulphonamide
IUPAC: 4-cyanobenzenesulfonamide
English name: 4-Cyanobenzene-1-sulfonamide
Molecular formula: C7H6N2O2S
Molecular weight: 182.2

Names & synonyms

4-cyanobenzenesulfonamidep-CyanobenzenesulphonamideRefChem:858045221-492-53119-02-64-Cyanobenzenesulphonamide4-cyanobenzene-1-sulfonamidep-CyanobenzenesulfonamideBenzenesulfonamide, 4-cyano-Benzenesulfonamide, p-cyano-MFCD001787674-Cyano-benzenesulfonamide

Show more names

BUTTPARK 48\11-024-CYANOBENZENE-1-S4-CYANOBENZENE-1-SULp-cyano-benzenesulfonamid

CHEMBL178209NSC-770864-Sulphamoylbenzonitrile4-Cyanobenzene-1sulfonamide4-(Aminosulfonyl)benzonitrileNSC770864-Cyanobenzenesulfamide4-Sulfamoylbenzonitrile

Database identifiers

CAS: 3119-02-6
PubChem CID: 76566
DTXSID: DTXSID50185119
ChEMBL: CHEMBL178209
UNII: 3UGS5BZ5UJ
EC Number: 221-492-5
Nikkaji: J41.394A

Properties

Computed structural properties

XLogP: 0.2
Topological polar surface area: 92.3 Å²
Hydrogen bond donors: 1
Hydrogen bond acceptors: 4
Rotatable bonds: 1
Heavy atoms: 12
Formal charge: 0
Complexity: 287

Experimental & physicochemical properties

SpringerMaterials Properties13C nuclear magnetic resonance spectrum

LogP0.4

Physicochemical properties

Melting point: 166 °C · 166 °C
Boiling point: 400.7 · 400.7±47.0 °C(Predicted)
Density: 1.3827 · 1.3827 (rough estimate)
refractive index: 1.6 · 1.6000 (estimate)
RTECS: 1582000 · DB1582000
storage temp.: Sealed in dry,Room Temperature
pka: 9.57 · 9.57±0.10(Predicted)
form: solid
color: Off-white
Water Solubility: 1.111 g/L · 1.111g/L(15 ºC)
InChI: 1S/C7H6N2O2S/c8-5-6-1-3-7(4-2-6)12(9,10)11/h1-4H,(H2,9,10,11)
InChIKey: UZECCNDOASGYNH-UHFFFAOYSA-N
SMILES: NS(=O)(=O)c1ccc(cc1)C#N
CAS DataBase Reference: 3119 · 3119-02-6(CAS DataBase Reference)
UNSPSC Code: 12352200 · 12352200
NACRES: 21 · NA.21
Symbol(GHS): 7 · GHS07
Signal word: Warning
Hazard statements: 302 · H302-H315-H319-H335
Precautionary statements: 280 h-P305+P351+P338 · P280h-P305+P351+P338
target organs: Respiratory system
Hazard Codes: Xi,Xn
Risk Statements: 20 · 20/21/22-36/37/38
Safety Statements: 26 · 26-36/37/39-36/37
RIDADR: 3276 · 3276
WGK Germany: 3 · WGK 3
Hazard Note: Harmful
HazardClass: IRRITANT
HS Code: 29350090 · 29350090
Storage Class: 11 · 11 - Combustible Solids
Hazard Classifications: 4 OralEye · Acute Tox. 4 OralEye Irrit. 2Skin Irrit. 2STOT SE 3

Safety & regulation

GHS classification

GHS Classification · 4 items

Danger

H301 (14.3%): Toxic if swallowed [Danger Acute toxicity, oral]

P261, P262, P264, P264+P265, P270, P271, P280, P301+P316, P301+P317, P302+P352, P304+P340, P305+P351+P338, P316, P317, P319, P321, P330, P332+P317, P337+P317, P361+P364, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 7 reports by companies from 4 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.