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24057-28-1 molecular structure
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4-methylbenzene-1-sulfonic acid; pyridine

ChemBase ID: 149953
Molecular Formular: C12H13NO3S
Molecular Mass: 251.30152
Monoisotopic Mass: 251.06161428
SMILES and InChIs

SMILES:
Cc1ccc(cc1)S(=O)(=O)O.c1ccncc1
Canonical SMILES:
c1cccnc1.Cc1ccc(cc1)S(=O)(=O)O
InChI:
InChI=1S/C7H8O3S.C5H5N/c1-6-2-4-7(5-3-6)11(8,9)10;1-2-4-6-5-3-1/h2-5H,1H3,(H,8,9,10);1-5H
InChIKey:
ZDYVRSLAEXCVBX-UHFFFAOYSA-N

Cite this record

CBID:149953 http://www.chembase.cn/molecule-149953.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
4-methylbenzene-1-sulfonic acid; pyridine
IUPAC Traditional name
pyridine; toluenesulfonic acid
Synonyms
PPTS
p-Toluenesulfonic acid pyridine salt
Pyridine p-toluenesulfonate
Pyridinium p-toluenesulfonate
对甲苯磺酸 吡啶盐
对甲苯磺酸吡啶盐
吡啶对甲苯磺酸盐
CAS Number
24057-28-1
EC Number
246-002-7
MDL Number
MFCD00013108
Beilstein Number
3764305
PubChem SID
24888052
24853887
162244115
PubChem CID
161440

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 161440 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 41.7217 cm3 Polarizability 16.707253 Å3
Polar Surface Area 54.37 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
118-120 °C expand Show data source
European Hazard Symbols
Irritant Irritant (Xi) expand Show data source
MSDS Link
Download expand Show data source
Download expand Show data source
German water hazard class
2 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
≥99.0% (T) expand Show data source
98% expand Show data source
Grade
puriss. expand Show data source
Empirical Formula (Hill Notation)
C12H13NO3S expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - 232238 external link
Application
As a co-catalyst with L-proline improved both yield and enantioselectivity of an asymmetric aldol condensation between dioxanones and aldehydes.1
Efficient catalyst for the preparation of tetrahydropyranyl ethers (for OH-protection using DHP, cat. no. D106208).
Packaging
25, 100, 500 g in poly bottle
5 g in glass bottle
Sigma Aldrich - 82815 external link
Other Notes
Mild and efficient catalyst for the formation and cleavage of acetals1,2,3,4,5,6,7; Selective cleavage of tert-butyldimethylsilyl, TBDMS, ethers, in the presence of tert-butyldiphenlysilyl, TBDPS, ethers8

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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