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51933-78-9 molecular structure
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5-bromo-2-(methylsulfanyl)pyridine

ChemBase ID: 64248
Molecular Formular: C6H6BrNS
Molecular Mass: 204.08754
Monoisotopic Mass: 202.9404322
SMILES and InChIs

SMILES:
n1c(SC)ccc(c1)Br
Canonical SMILES:
CSc1ccc(cn1)Br
InChI:
InChI=1S/C6H6BrNS/c1-9-6-3-2-5(7)4-8-6/h2-4H,1H3
InChIKey:
CFBYLVDSPYTKPR-UHFFFAOYSA-N

Cite this record

CBID:64248 http://www.chembase.cn/molecule-64248.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
5-bromo-2-(methylsulfanyl)pyridine
IUPAC Traditional name
5-bromo-2-(methylsulfanyl)pyridine
Synonyms
5-Bromo-2-(methylthio)pyridine
5-Bromo-2-(methylsulfanyl)pyridine
5-Bromo-2-(methylthio)pyridine
5-Bromo-2-methylthiopyridine
5-溴-2-(甲磺胺基)吡啶
5-溴-2-(甲硫基)吡啶
5-溴-2-(硫代甲基)吡啶
CAS Number
51933-78-9
MDL Number
MFCD03411571
PubChem SID
162029987
PubChem CID
11424251

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 2.7469254  LogD (pH = 7.4) 2.7469997 
Log P 2.7470007  Molar Refractivity 44.5963 cm3
Polarizability 17.14215 Å3 Polar Surface Area 12.89 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
36-41 °C expand Show data source
Flash Point
>110 °C expand Show data source
>230 °F expand Show data source
Storage Warning
IRRITANT expand Show data source
Irritant 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
22-36/37/38 expand Show data source
22-41 expand Show data source
Safety Statements
26-36/37 expand Show data source
26-39 expand Show data source
TSCA Listed
false expand Show data source
expand Show data source
GHS Pictograms
GHS05 expand Show data source
GHS06 expand Show data source
GHS07 expand Show data source
GHS Signal Word
Danger expand Show data source
GHS Hazard statements
H301-H315-H319-H335 expand Show data source
H302-H318 expand Show data source
GHS Precautionary statements
P261-P301+P310-P305+P351+P338-P302+P352-P405-P501A expand Show data source
P280-P305 + P351 + P338 expand Show data source
Personal Protective Equipment
dust mask type N95 (US), Eyeshields, Gloves expand Show data source
Storage Temperature
2-8°C expand Show data source
Purity
95% expand Show data source
97% expand Show data source
98% expand Show data source
Empirical Formula (Hill Notation)
C6H6BrNS expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - 692891 external link
Packaging
1 g in glass bottle

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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