3-Bromobenzene-1-sulfonamide

HCID 2734765CAS 89599-01-9

Substructure search Find similar structures

Basic information

Standard SMILES: NS(=O)(=O)c1cccc(Br)c1
InChIKey: MUBJNMWVQGHHLG-UHFFFAOYSA-N
Molecular formula: C6H6BrNO2S
Average molar mass: 236.09 g/mol
Monoisotopic mass: 234.93026153

Names & identifiers

Preferred name: 3-Bromobenzene-1-sulfonamide
IUPAC: 3-bromobenzenesulfonamide
English name: 3-Bromobenzenesulfonamide
Molecular formula: C6H6BrNO2S
Molecular weight: 236.09

Names & synonyms

3-Bromobenzene-1-SulfonamideRefChem:499303677-280-13-Bromobenzenesulfonamide89599-01-93-bromobenzenesulphonamideMFCD000849033-bromo-benzenesulfonamide3-bromophenylsulfonamide3-bromobenzene sulfonamideDTXSID80370490TCMDC-123819

Show more names

BUTTPARK 95\57-083-BROMOBENZENESULFONm-bromobenzenesulfonamide3-Bromobenzenesulfonamide,97%

PS-3032SY010674benzenesulfonamide, 3-bromo-EN300-124454AN-652/43422937Z454156213-bromobenzene-1-sulphonamideAM87386

Database identifiers

CAS: 89599-01-9
PubChem CID: 2734765
DTXSID: DTXSID80370490
ChEMBL: CHEMBL531249
EC Number: 677-280-1
Nikkaji: J409.564B

Properties

Computed structural properties

XLogP: 1.4
Topological polar surface area: 68.5 Å²
Hydrogen bond donors: 1
Hydrogen bond acceptors: 3
Rotatable bonds: 1
Heavy atoms: 11
Formal charge: 0
Complexity: 221

Experimental & physicochemical properties

LogP1.35

Physicochemical properties

Melting point: 151 · 151-156 °C(lit.)
Boiling point: 375.8 · 375.8±44.0 °C(Predicted)
Density: 1.754 · 1.754±0.06 g/cm3(Predicted)
storage temp.: Sealed in dry,Room Temperature
form: powder to crystal
pka: 9.81 · 9.81±0.60(Predicted)
color: White to Light yellow
InChI: 1S/C6H6BrNO2S/c7-5-2-1-3-6(4-5)11(8,9)10/h1-4H,(H2,8,9,10)
InChIKey: MUBJNMWVQGHHLG-UHFFFAOYSA-N
SMILES: NS(=O)(=O)c1cccc(Br)c1
CAS DataBase Reference: 89599 · 89599-01-9(CAS DataBase Reference)
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-P280a-P304+P340-P305+P351+P338-P405-P501a
PPE: 95 · Eyeshields, Gloves, type N95 (US)
Hazard Codes: Xi
Risk Statements: 36 · 36/37/38
Safety Statements: 37 · 37/39-26
WGK Germany: 3 · 3
HazardClass: IRRITANT
HS Code: 29350090 · 29350090
Storage Class: 11 · 11 - Combustible Solids

Safety & regulation

GHS classification

GHS Classification · 4 items

Warning

H302 (14.3%): Harmful if swallowed [Warning Acute toxicity, oral]

P261, P264, P264+P265, P270, P271, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, 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 7 reports by companies from 4 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.