Home > Compound List > Compound details
701-34-8 molecular structure
click picture or here to close

4-bromobenzene-1-sulfonamide

ChemBase ID: 21402
Molecular Formular: C6H6BrNO2S
Molecular Mass: 236.08634
Monoisotopic Mass: 234.93026144
SMILES and InChIs

SMILES:
NS(=O)(=O)c1ccc(cc1)Br
Canonical SMILES:
Brc1ccc(cc1)S(=O)(=O)N
InChI:
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

Cite this record

CBID:21402 http://www.chembase.cn/molecule-21402.html

Collapse All Expand All

NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
4-bromobenzene-1-sulfonamide
IUPAC Traditional name
4-bromobenzenesulfonamide
Synonyms
4-Bromobenzenesulphonamide 98%
4-Bromobenzenesulfonamide
4-Bromobenzenesulfonamide
4-溴苯磺酰胺
CAS Number
701-34-8
EC Number
000-000-0
MDL Number
MFCD00051977
Beilstein Number
2691657
PubChem SID
24850035
160984709
PubChem CID
69696

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 9.675347  H Acceptors
H Donor LogD (pH = 5.5) 1.3480035 
LogD (pH = 7.4) 1.3459942  Log P 1.3480293 
Molar Refractivity 45.8387 cm3 Polarizability 18.58333 Å3
Polar Surface Area 60.16 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
164-167°C expand Show data source
164-167°C expand Show data source
Storage Warning
IRRITANT expand Show data source
Irritant expand Show data source
RTECS
DB0550000 expand Show data source
European Hazard Symbols
X expand Show data source
Harmful Harmful (Xn) expand Show data source
MSDS Link
Download expand Show data source
Download expand Show data source
German water hazard class
3 expand Show data source
Risk Statements
22 expand Show data source
22-36/37/38 expand Show data source
Safety Statements
22-24/25 expand Show data source
26-36/37 expand Show data source
TSCA Listed
false expand Show data source
expand Show data source
GHS Pictograms
GHS06 expand Show data source
GHS07 expand Show data source
GHS Signal Word
Warning expand Show data source
GHS Hazard statements
H301-H315-H319-H335 expand Show data source
H302 expand Show data source
GHS Precautionary statements
P261-P301+P310-P305+P351+P338-P302+P352-P405-P501A expand Show data source
Personal Protective Equipment
dust mask type N95 (US), Eyeshields, Gloves expand Show data source
Purity
≥99.0% (T) expand Show data source
97% expand Show data source
98% expand Show data source
Empirical Formula (Hill Notation)
C6H6BrNO2S expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - 16374 external link
Packaging
5, 100 g in poly bottle

REFERENCES

REFERENCES

From Suppliers Google Scholar IconGoogle Scholar PubMed iconPubMed Google Books IconGoogle Books
    No data available
  • Searching...Please wait...

PATENTS

PATENTS

PubChem iconPubChem Patent Google Patent Search IconGoogle Patent

INTERNET

INTERNET

Baidu iconBaidu google iconGoogle