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104-15-4 molecular structure
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4-methylbenzene-1-sulfonic acid hydrate

ChemBase ID: 102796
Molecular Formular: C7H10O4S
Molecular Mass: 190.2169
Monoisotopic Mass: 190.0299798
SMILES and InChIs

SMILES:
O.Cc1ccc(cc1)S(=O)(=O)O
Canonical SMILES:
Cc1ccc(cc1)S(=O)(=O)O.O
InChI:
InChI=1S/C7H8O3S.H2O/c1-6-2-4-7(5-3-6)11(8,9)10;/h2-5H,1H3,(H,8,9,10);1H2
InChIKey:
KJIFKLIQANRMOU-UHFFFAOYSA-N

Cite this record

CBID:102796 http://www.chembase.cn/molecule-102796.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
4-methylbenzene-1-sulfonic acid hydrate
IUPAC Traditional name
toluenesulfonic acid hydrate
hydrate para-toluene sulfonate
Synonyms
4-Methylbenzenesulfonic acid monohydrate
p-Toluenesulfonic acid monohydrate, ACS
p-TOLUENE SULFONIC ACID
Toluene Sulfonic Acid
p-TOLUENESULFONIC ACID MONOHYDRATE
p-Toluenesulfonic acid monohydrate
Toluenesulfonic acid mixture of isomers monohydrate
PTSA
Tosic acid monohydrate
4-Methylbenzenesulfonic acid hydrate
对甲苯磺酸一水合物, ACS
对甲苯磺酸 一水合物
甲基苯磺酸异构体混合物 一水合物
对甲苯磺酸一水合物
CAS Number
104-15-4
6192-52-5
EC Number
203-180-0
MDL Number
MFCD00142137
Beilstein Number
3568023
Merck Index
149533
PubChem SID
24849965
162088752
24900151
24865132
24856510
24846355
PubChem CID
521998
Color Index Number
42655

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)
Solubility
H2O: soluble0.1 g/mL, clear expand Show data source
H2O: soluble1 g/10 mL, clear, colorless expand Show data source
Apperance
Crystalline expand Show data source
Solid expand Show data source
Melting Point
100-104 °C expand Show data source
102-105 °C expand Show data source
103-106 °C(lit.) expand Show data source
103-106°C expand Show data source
103-106°C(anhy) expand Show data source
106-107 °C (anhydrous); 103-106 °C (monohydrate); 38 °C (metastable) expand Show data source
106-107°C expand Show data source
96-99 °C(lit.) expand Show data source
Boiling Point
140°C/20mm expand Show data source
ca. 100 °C at 20 hPa expand Show data source
Flash Point
150°C(302°F) expand Show data source
Auto Ignition Point
350 °C expand Show data source
Density
1.23 - 1.24 g/cm3 at 20 °C expand Show data source
1.24 expand Show data source
Vapor Pressure
.1 hPa at 20 °C expand Show data source
Vapor Density
5.9 (vs air) expand Show data source
Storage Condition
Room Temperature (15-30°C), Desiccate expand Show data source
Storage Warning
Hygroscopic expand Show data source
RTECS
XT6300000 expand Show data source
European Hazard Symbols
Corrosive Corrosive (C) expand Show data source
Irritant Irritant (Xi) expand Show data source
UN Number
2585 expand Show data source
UN2585 expand Show data source
MSDS Link
Download expand Show data source
Download expand Show data source
Download expand Show data source
Download expand Show data source
Download expand Show data source
Download expand Show data source
Download expand Show data source
Download expand Show data source
Download expand Show data source
German water hazard class
1 expand Show data source
Hazard Class
8 expand Show data source
Packing Group
3 expand Show data source
III expand Show data source
Australian Hazchem
2X expand Show data source
Risk Statements
36/37/38 expand Show data source
R:36/37/38 expand Show data source
Safety Statements
26 expand Show data source
26-37 expand Show data source
S:26-37 expand Show data source
EU Classification
C4 expand Show data source
EU Hazard Identification Number
8B expand Show data source
Emergency Response Guidebook(ERG) Number
153 expand Show data source
TSCA Listed
expand Show data source
GHS Pictograms
GHS05 expand Show data source
GHS07 expand Show data source
GHS Signal Word
Warning expand Show data source
GHS Hazard statements
H314-H319-H335 expand Show data source
H315-H319-H335 expand Show data source
GHS Precautionary statements
P261-P305 + P351 + P338 expand Show data source
P280-P305+P351+P338-P309-P310 expand Show data source
Personal Protective Equipment
dust mask type N95 (US), Eyeshields, Faceshields, full-face particle respirator type N100 (US), Gloves, respirator cartridge type N100 (US), type P1 (EN143) respirator filter, type P3 (EN 143) respirator cartridges expand Show data source
dust mask type N95 (US), Eyeshields, Faceshields, Gloves expand Show data source
RID/ADR
UN 2585 8/PG 3 expand Show data source
Purity
≥85% toluene-4-sulfonic acid basis expand Show data source
≥98.0% (HPLC) expand Show data source
≥98.0% (T) expand Show data source
≥98.5% expand Show data source
≥98.5% (T) expand Show data source
≥99% isomers basis (calc. to H2O free subst.) expand Show data source
≥99.0% expand Show data source
≥99.0% (sum of isomers, TLC) expand Show data source
95+% expand Show data source
97% expand Show data source
98% expand Show data source
98.5% expand Show data source
98.5+% expand Show data source
99% expand Show data source
Grade
ACS reagent expand Show data source
CP expand Show data source
puriss. expand Show data source
purum expand Show data source
reagent grade expand Show data source
ReagentPlus® expand Show data source
SAJ first grade expand Show data source
SAJ special grade expand Show data source
Certificate of Analysis
Download expand Show data source
Download expand Show data source
Ignition Residue
≤0.1% expand Show data source
≤0.5% expand Show data source
Impurities
≤0.5% H2SO4 expand Show data source
8-12% water expand Show data source
8-12% water (Karl Fischer) expand Show data source
9.5-11.5% water expand Show data source
9-11% water expand Show data source
Cation Traces
Fe: ≤0.01% expand Show data source
heavy metals (as Pb): ≤0.001% expand Show data source
Na: ≤0.002% expand Show data source
Antion Traces
sulfate (SO42-): ≤0.3% expand Show data source
Clarity of solution
passes test expand Show data source
Linear Formula
CH3C6H4SO3H · H2O expand Show data source
CH3C6H5SO3H · H2O expand Show data source

DETAILS

DETAILS

MP Biomedicals MP Biomedicals Sigma Aldrich Sigma Aldrich
MP Biomedicals - 02103087 external link
Monohydrate
Crystalline
Purity: 99%
Sigma Aldrich - 89760 external link
Other Notes
Lit.1; For a mild hydrolysis of proteins with subsequent quantitative estimation of tryptophan2
Sigma Aldrich - 161993 external link
Packaging
15 kg in fiber drum
500 g in poly bottle
3 kg in poly drum
Sigma Aldrich - 402885 external link
Packaging
100, 500 g in poly bottle
5 g in glass bottle
Sigma Aldrich - T35920 external link
Application
Widely used catalyst
Packaging
100, 500 g in poly bottle
3, 15 kg in poly drum
5 g in glass bottle
Legal Information
ReagentPlus is a registered trademark of Sigma-Aldrich Co. LLC

REFERENCES

REFERENCES

From Suppliers Google Scholar IconGoogle Scholar PubMed iconPubMed Google Books IconGoogle Books
  • • Esterifications: Org. Synth. Coll., 3, 146, 203, 610 (1955); 9, 722 (1998). Enamine formation: Org. Synth. Coll., 5, 277, 808 (1973); 6, 520 (1988). Protection of alcohols as their THP ethers: Org. Synth. Coll., 7, 334 (1990). Formation acetals: Org. Synth. Coll., 6, 567 (1988); 8, 155 (1993); 9, 251, 717 (1998), and oxazolidines: Org. Synth. Coll., 9, 300 (1998).
  • • For examples of the numerous applications as an organic-soluble acid catalyst, see:
  • • Adsorbed on silica gel, has been used for the dehydration of sec- and tert-alcohols to alkenes in good yield: Synthesis, 1159 (1985).
  • • See also Pyridinium p-toluenesulfonate, A15708.
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PATENTS

PATENTS

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INTERNET

INTERNET

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