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P-Toluenesulfonic Acid
CAS: 104-15-4 | C7H8O3S
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
104-15-4
Molecular Formula:
C7H8O3S
Molecular Mass:
172.20 g/mol
Names and Synonyms:
P-Toluenesulfonic Acid
Benzenesulfonic acid, 4-methyl-
4-Methylbenzenesulfonic acid
p-Methylbenzenesulfonic acid
Tosic acid
p-Methylphenylsulfonic acid
Toluenesulfonic acid
p-Toluenesulfonic acid
p-Tolylsulfonic acid
4-Toluenesulfonic acid
K-Cure 1040
Cyzac 4040
Nacure 1040
PTS 100
NSC 167068
NSC 2167
KC 1040
Dryer 900
TSA 95
Cat 51-53
Taycatox 300
C 250
AD 3302W
Methylbenzenesulfonic acid
4-Methylbenzene-1-sulfonic acid
Activator 100T3
Cycat 4040
KCG 3553
4-Methyl-benzensulfonic acid
p-Tsoh
PTS-M 7000
TsOH
Cycat 602
Aktivator 100 SR
Taycacure AC 700
Neocat C 4
Benzene, 1-methyl-4-(sulfosulfonyl)-
1-Methyl-4-(sulfosulfonyl)benzene
Taycacure AC 707
Identifiers:
SMILES:
Cc1ccc(S(=O)(=O)O)cc1
InChI:
InChI=1S/C7H8O3S/c1-6-2-4-7(5-3-6)11(8,9)10/h2-5H,1H3,(H,8,9,10)
Key Properties
Boiling Point
140 °C @ Press: 20 Torr
CAS Common Chemistry
Melting Point
106-107 °C
CAS Common Chemistry
Density
1.24 g/cm³
CAS Common Chemistry
Spectral Data
NMR, IR, and Mass spectral data
1H NMR
13C NMR
Predicting NMR spectra...
10 ppm
9
8
7
6
5
4
3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
140
120
100
80
60
40
20
0 ppm
| Shift (ppm) | DEPT | Assignment |
|---|
Note: These NMR spectra are predicted computationally and may differ from experimental data. Predictions are based on chemical environment analysis.
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 172.20 g/mol | CAS Common Chemistry |
| 172.205 g/mol | RDKit | |
| 172.019415116 g/mol | RDKit | |
| Density | 1.24 g/cm³ | CAS Common Chemistry |
| 1.24 g/cm3 | CAS Common Chemistry | |
| Wikipedia Url | https://en.wikipedia.org/wiki/P-Toluenesulfonic_acid | CAS Common Chemistry |
| Boiling Point | 140 °C @ Press: 20 Torr | CAS Common Chemistry |
| Canonical SMILES | O=S(=O)(O)C1=CC=C(C=C1)C | CAS Common Chemistry |
| InChI | InChI=1S/C7H8O3S/c1-6-2-4-7(5-3-6)11(8,9)10/h2-5H,1H3,(H,8,9,10) | CAS Common Chemistry |
| InChI Key | InChIKey=JOXIMZWYDAKGHI-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 106-107 °C | CAS Common Chemistry |
| Name | p-Toluenesulfonic acid | CAS Common Chemistry |
| Heavy Atom Count | 11 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 1 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 54.370000000000005 Ų | RDKit |
| LogP | 1.2417200000000002 | RDKit |
| Molar Refractivity | 40.993600000000015 | RDKit |
