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78105-28-9 molecular structure
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1,4-dimethylpyridin-1-ium 4-methylbenzene-1-sulfonate

ChemBase ID: 158716
Molecular Formular: C14H17NO3S
Molecular Mass: 279.35468
Monoisotopic Mass: 279.09291441
SMILES and InChIs

SMILES:
Cc1ccc(cc1)S(=O)(=O)[O-].Cc1cc[n+](cc1)C
Canonical SMILES:
Cc1cc[n+](cc1)C.Cc1ccc(cc1)S(=O)(=O)[O-]
InChI:
InChI=1S/C7H10N.C7H8O3S/c1-7-3-5-8(2)6-4-7;1-6-2-4-7(5-3-6)11(8,9)10/h3-6H,1-2H3;2-5H,1H3,(H,8,9,10)/q+1;/p-1
InChIKey:
DKEMQXFWHOQUEA-UHFFFAOYSA-M

Cite this record

CBID:158716 http://www.chembase.cn/molecule-158716.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
1,4-dimethylpyridin-1-ium 4-methylbenzene-1-sulfonate
IUPAC Traditional name
1,4-dimethylpyridin-1-ium tosylate
Synonyms
1,4-Dimethylpyridinium p-toluenesulfonate
CAS Number
78105-28-9
MDL Number
MFCD00137110
PubChem SID
24873778
162252852
PubChem CID
10989591

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Sigma Aldrich
514888 external link Add to cart Please log in.
Data Source Data ID
PubChem 10989591 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa -2.1372879  H Acceptors
H Donor LogD (pH = 5.5) -0.7088225 
LogD (pH = 7.4) -0.7088248  Log P 1.6675739 
Molar Refractivity 40.6 cm3 Polarizability 16.615282 Å3
Polar Surface Area 57.2 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
148-151 °C(lit.) expand Show data source
European Hazard Symbols
Irritant Irritant (Xi) expand Show data source
MSDS Link
Download expand Show data source
German water hazard class
3 expand Show data source
Risk Statements
36/37/38 expand Show data source
Safety Statements
26-36 expand Show data source
GHS Pictograms
GHS07 expand Show data source
GHS Signal Word
Warning expand Show data source
GHS Hazard statements
H315-H319-H335 expand Show data source
GHS Precautionary statements
P261-P305 + P351 + P338 expand Show data source
Personal Protective Equipment
dust mask type N95 (US), Eyeshields, Gloves expand Show data source
Purity
98% expand Show data source
Empirical Formula (Hill Notation)
C14H17NO3S expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - 514888 external link
Packaging
10 g in glass bottle

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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