Home > Compound List > Compound details
1208402-11-2 molecular structure
click picture or here to close

4-bromo-2-methanesulfonylbenzonitrile

ChemBase ID: 88749
Molecular Formular: C8H6BrNO2S
Molecular Mass: 260.10774
Monoisotopic Mass: 258.93026144
SMILES and InChIs

SMILES:
N#Cc1c(cc(cc1)Br)S(=O)(=O)C
Canonical SMILES:
N#Cc1ccc(cc1S(=O)(=O)C)Br
InChI:
InChI=1S/C8H6BrNO2S/c1-13(11,12)8-4-7(9)3-2-6(8)5-10/h2-4H,1H3
InChIKey:
PUMSPSJVENMDOP-UHFFFAOYSA-N

Cite this record

CBID:88749 http://www.chembase.cn/molecule-88749.html

Collapse All Expand All

NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
4-bromo-2-methanesulfonylbenzonitrile
IUPAC Traditional name
4-bromo-2-methanesulfonylbenzonitrile
Synonyms
5-Bromo-2-cyanophenyl methyl sulphone
4-Bromo-2-(methylsulphonyl)benzonitrile
CAS Number
1208402-11-2
MDL Number
MFCD12828670
PubChem SID
162075658
PubChem CID
45933883

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Apollo Scientific
OR42106 external link Add to cart Please log in.
Data Source Data ID
PubChem 45933883 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 19.585653  H Acceptors
H Donor LogD (pH = 5.5) 1.4384031 
LogD (pH = 7.4) 1.4384031  Log P 1.4384031 
Molar Refractivity 53.406 cm3 Polarizability 21.084885 Å3
Polar Surface Area 57.93 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Bioassay(PubChem)
Melting Point
142-144°C expand Show data source
Storage Warning
Toxic/Harmful/Irritant/Light Sensitive expand Show data source

DETAILS

DETAILS

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