3-Cyanobenzene-1-sulfonamide

HCID 2808718

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Basic information

CAS: 3118-68-1
Standard SMILES: N#Cc1cccc(S(N)(=O)=O)c1
InChIKey: LTOFQPCBIZPXFH-UHFFFAOYSA-N
Molecular formula: C7H6N2O2S
Average molar mass: 182.2 g/mol
Monoisotopic mass: 182.01499843

Names & identifiers

Preferred name: 3-Cyanobenzene-1-sulfonamide
IUPAC: 3-cyanobenzenesulfonamide
English name: 3-Cyanobenzenesulfonamide
Molecular formula: C7H6N2O2S
Molecular weight: 182.2

Names & synonyms

3-cyanobenzene-1-sulfonamideRefChem:500633621-891-83-cyanobenzenesulfonamide3118-68-1C7H6N2O2SMFCD02089633Oprea1_861157SCHEMBL791765DTXSID70384586CCG-50150AKOS000149117

Show more names

3-SulfamoylbenzonitrileBenzenesulfonamide 3-cyano-3-Cyanobenzenesulfonamide, 98%,3-Cyanobenzenesulfonamide, CAS 3118-68-1

DS-2695SY106882D81798SR-01000639549-1Benzenesulfonamide, 3-cyano- (9CI)3-cyanobenzenesMaybridge1_0039803-cyano-benzenesulfonamide

Database identifiers

CAS: 3118-68-1
PubChem CID: 2808718
DTXSID: DTXSID70384586
EC Number: 621-891-8
Nikkaji: J409.569C

Properties

Computed structural properties

XLogP: 0.3
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: 295

Experimental & physicochemical properties

SpringerMaterials Properties13C nuclear magnetic resonance spectrum

LogP0.27

Physicochemical properties

Melting point: 151 · 151-153°C
Boiling point: 392.5 · 392.5±44.0 °C(Predicted)
Density: 1.47 · 1.47±0.1 g/cm3(Predicted)
storage temp.: Sealed in dry,Room Temperature
form: powder
pka: 9.56 · 9.56±0.60(Predicted)
Appearance: Light brown to brown Solid
InChI: 1S/C7H6N2O2S/c8-5-6-2-1-3-7(4-6)12(9,10)11/h1-4H,(H2,9,10,11)
InChIKey: LTOFQPCBIZPXFH-UHFFFAOYSA-N
SMILES: NS(=O)(=O)c1cccc(c1)C#N
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: 7 · 7/9-22-24/25-26-36/37-38-51
RIDADR: 3439 · UN3439
WGK Germany: 3 · 3
HazardClass: 6.1 · 6.1
PackingGroup: III
HS Code: 2935909099 · 2935909099
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

H302 (11.4%): Harmful if swallowed [Warning Acute toxicity, oral]

P261, P264, P264+P265, P270, P271, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, P317, P319, P321, P330, 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.