Basic information
- Standard SMILES
NS(=O)(=O)c1ccc(Br)cc1- InChIKey
STYQHICBPYRHQK-UHFFFAOYSA-N- Molecular formula
- C6H6BrNO2S
- Average molar mass
- 236.09 g/mol
- Monoisotopic mass
- 234.93026153
Overview
a metabolite of ebrotidine
Names & identifiers
- Preferred name
- 4-Bromobenzenesulfonamide
- IUPAC
- 4-bromobenzenesulfonamide
- English name
- 4-Bromobenzenesulfonamide
- Molecular formula
- C6H6BrNO2S
- Molecular weight
- 236.09
Names & synonyms
4-Bromobenzenesulfonamide701-34-8p-BromobenzenesulfonamideBenzenesulfonamide, p-bromo-Benzenesulfonamide, 4-bromo-NSC-31049JX6HE2F2XXDTXSID10220373RefChem:520461DTXCID101428644-bromobenzene-1-sulfonamideMFCD00051977
Show more names
AKOS 206-12p-bromo-benzenesulfonamidBromo Benzene Sulphonamide4-BROMOBENZENESULPHONAMIDE4-Bromobenzenesulphonamide 98%4-Bromobenzenesulphonamide-98%
4-bromophenylsulfonamide4-bromobenzene sulfonamide4-Bromo-benzenesulfonamideT5Gp-Brombenzolsulfonamid4-bromo-phenylsulfonamideWLN: ZSWR DE4-bromobenzene-sulfonamide
Database identifiers
- CAS
701-34-8- PubChem CID
- 69696
- DTXSID
DTXSID10220373- ChEMBL
CHEMBL178852- UNII
- JX6HE2F2XX
- EC Number
- 629-330-9
- Nikkaji
- J41.379H
Properties
Computed structural properties
- XLogP
- 1.4
- Topological polar surface area
- 68.5 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 3
- Rotatable bonds
- 1
- Heavy atoms
- 11
- Formal charge
- 0
- Complexity
- 213
Experimental & physicochemical properties
SpringerMaterials PropertiesDensity
LogP1.34
Physicochemical properties
- Melting point
- 163 · 163-167 °C
- Boiling point
- 360.7 °C · 360.7°C (rough estimate)
- Density
- 1.8 · 1.8000 (estimate)
- refractive index
- 1.614 · 1.6140 (estimate)
- storage temp.
- Keep in dark place,Sealed in dry,Room Temperature
- solubility
- DMSO (Slightly), Methanol (Slightly)
- form
- Solid
- pka
- 9.89 · 9.89±0.10(Predicted)
- color
- White to Off-White
- Water Solubility
- 991.6 mg/L · 991.6mg/L(15 ºC)
- BRN
- 2691657 · 2691657
- InChI
- 1S/C6H6BrNO2S/c7-5-1-3-6(4-2-5)11(8,9)10/h1-4H,(H2,8,9,10)
- InChIKey
- STYQHICBPYRHQK-UHFFFAOYSA-N
- SMILES
- NS(=O)(=O)c1ccc(Br)cc1
- CAS DataBase Reference
- 701 · 701-34-8(CAS DataBase Reference)
- EWG's Food Scores
- 1 · 1
- NIST Chemistry Reference
- 4 · 4-Bromobenzenesulfonamide(701-34-8)
- UNSPSC Code
- 12352100 · 12352100
- NACRES
- 22 · NA.22
- Symbol(GHS)
- 6 · GHS06,GHS07
- Signal word
- Warning
- Hazard statements
- 301 · H301-H315-H319-H335-H302
- Precautionary statements
- 261 · P261-P280a-P301+P310a-P305+P351+P338-P405-P501a
- PPE
- 95 · dust mask type N95 (US), Eyeshields, Gloves
- Hazard Codes
- Xn,Xi
- Risk Statements
- 22 · 22
- Safety Statements
- 22 · 22-24/25
- WGK Germany
- 3 · 3
- RTECS
- 550000 · DB0550000
- HazardClass
- IRRITANT
- HS Code
- 2935909099 · 2935909099
- Storage Class
- 11 · 11 - Combustible Solids
- Hazard Classifications
- 4 Oral · Acute Tox. 4 Oral
Safety & regulation
GHS classification
GHS Classification
Warning
H302 (100%): 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 45 reports by companies from 4 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.
Hazard information
Hazard Classes and CategoriesAcute Tox. 4 (100%)
Safety data
- PPE
- dust mask type N95 (US), Eyeshields, Gloves
- wgk
- 3
- rtecs
- DB0550000
- hs_code
- 2935909099
- risk_code
- 22
- Signal word
- Warning
- Symbol(GHS)
- GHS06,GHS07
- hazard_code
- Xn,Xi
- safety_code
- 22-24/25
- hazard_class
- IRRITANT
- Storage Class
- 11 - Combustible Solids
- Hazard statements
- H301-H315-H319-H335-H302
- Hazard Classifications
- Acute Tox. 4 Oral
- Precautionary statements
- P261-P280a-P301+P310a-P305+P351+P338-P405-P501a
Chemistry & industry
Applications
Uses4-Bromobenzenesulfonamide was used as reagent in preparation of cobalt(III) complexes of N,R-sulfonyldithiocarbimate anion. It was also used in the synthesis of 2-, 3- and 4-(substituted-phenylethynyl)benzenesulfonamides.
General Description4-Bromobenzenesulfonamide is a metabolite of ebrotidine, a new H2-receptor antagonist.
Upstream & downstream products
Upstream raw materials
Downstream products
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Related reactions
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