Benzenesulfonanilide

HCID 74296

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Basic information

CAS: 1678-25-7
Standard SMILES: O=S(=O)(Nc1ccccc1)c1ccccc1
InChIKey: XAUGWFWQVYXATQ-UHFFFAOYSA-N
Molecular formula: C12H11NO2S
Average molar mass: 233.29 g/mol
Monoisotopic mass: 233.05104959

Names & identifiers

Preferred name: Benzenesulfonanilide
IUPAC: N-phenylbenzenesulfonamide
English name: Benzenesulfonanilide
Molecular formula: C12H11NO2S
Molecular weight: 233.29

Names & synonyms

BenzenesulfonanilideN-Phenylbenzenesulfonamide1678-25-7Benzenesulfonamide, N-phenyl-BenzoylsulfanilideBenzenesulfoanilideBenzensulfonanilideN-PhenylbenzenesulphonamideBENZENESULFANILIDEEINECS 216-832-4NSC 30178NSC 48357

Show more names

BenzenesulphanilideN-PhenylbenzolsulfonamidN-BenzenesulfonylanilineBenzenesulfonanilide >

BRN 1819414XAUGWFWQVYXATQ-UHFFFAOYSA-DTXSID00168371EC 216-832-44-12-00-01050 (Beilstein Handbook Reference)RefChem:563864DTXCID7090862Benzenesulfonamide, N-phenyl-(9CI)

Database identifiers

CAS: 1678-25-7
PubChem CID: 74296
DTXSID: DTXSID00168371
ChEMBL: CHEMBL83148
UNII: W8ZF9FCZ3K
EC Number: 216-832-4
Nikkaji: J35.596H

Properties

Computed structural properties

XLogP: 2.6
Topological polar surface area: 54.6 Å²
Hydrogen bond donors: 1
Hydrogen bond acceptors: 3
Rotatable bonds: 3
Heavy atoms: 16
Formal charge: 0
Complexity: 295

Experimental & physicochemical properties

SpringerMaterials Properties15N nuclear magnetic resonance spectrum

LogP2.58

Physicochemical properties

Melting point: 110 °C · 110°C
Boiling point: 220.4 °C · 220.4°C (rough estimate)
Density: 1.2503 · 1.2503 (rough estimate)
refractive index: 1.6 · 1.6000 (estimate)
storage temp.: Store at room temperature
solubility: soluble in Methanol
pka: 8.51 · 8.51±0.10(Predicted)
form: Solid
color: White to Almost white
InChI: InChI=1S/C12H11NO2S/c14-16(15,12-9-5-2-6-10-12)13-11-7-3-1-4-8-11/h1-10,13H
InChIKey: XAUGWFWQVYXATQ-UHFFFAOYSA-N
SMILES: C1(S(NC2=CC=CC=C2)(=O)=O)=CC=CC=C1
CAS DataBase Reference: 1678 · 1678-25-7(CAS DataBase Reference)
EWG's Food Scores: 1 · 1
FDA UNII: 8 ZF9FCZ3K · W8ZF9FCZ3K
NIST Chemistry Reference: N-phenyl-benzene-sulfonamide(1678-25-7)
Symbol(GHS): 7 · GHS07
Signal word: Warning
Hazard statements: 315 · H315-H319-H335
Precautionary statements: 261 · P261-P280a-P304+P340-P305+P351+P338-P405-P501a
Safety Statements: 22 · 22-24/25
RTECS: 3500000 · DB3500000
TSCA: TSCA listed
HS Code: 2921.42 · 2921.42.9000
REACH Registrations: Active

Safety & regulation

GHS classification

GHS Classification · 4 items

Warning

H302 (52.5%): Harmful if swallowed [Warning Acute toxicity, oral]

P264, P270, P273, P301+P317, P330, P391, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 80 reports by companies from 4 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.