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26732-20-7 molecular structure
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1-bromo-4-(ethanesulfonyl)benzene

ChemBase ID: 21961
Molecular Formular: C8H9BrO2S
Molecular Mass: 249.12486
Monoisotopic Mass: 247.95066253
SMILES and InChIs

SMILES:
c1c(ccc(c1)Br)S(=O)(=O)CC
Canonical SMILES:
CCS(=O)(=O)c1ccc(cc1)Br
InChI:
InChI=1S/C8H9BrO2S/c1-2-12(10,11)8-5-3-7(9)4-6-8/h3-6H,2H2,1H3
InChIKey:
UGLVDQBMOMYGJF-UHFFFAOYSA-N

Cite this record

CBID:21961 http://www.chembase.cn/molecule-21961.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
1-bromo-4-(ethanesulfonyl)benzene
IUPAC Traditional name
1-bromo-4-(ethanesulfonyl)benzene
Synonyms
1-Bromo-4-(ethylsulfonyl)benzene
1-Bromo-4-(ethylsulphonyl)benzene
1-bromo-4-(ethanesulfonyl)benzene
CAS Number
26732-20-7
MDL Number
MFCD08692383
PubChem SID
160985268
PubChem CID
11572352

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 11572352 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Molar Refractivity 52.35 cm3 Polarizability 21.016726 Å3
Polar Surface Area 34.14 Å2 Rotatable Bonds
Lipinski's Rule of Five true  H Acceptors
H Donor LogD (pH = 5.5) 2.091304 
LogD (pH = 7.4) 2.091304  Log P 2.091304 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
53 - 55°C expand Show data source
54-55°C expand Show data source
Hydrophobicity(logP)
2.019 expand Show data source
Storage Warning
IRRITANT expand Show data source
Irritant expand Show data source
MSDS Link
Download expand Show data source
TSCA Listed
false expand Show data source
Purity
95% expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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