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4-methylbenzene-1-sulfonic acid | 104-15-4

Product name:4-methylbenzene-1-sulfonic acid

CAS No:104-15-4
MF:C7H8O3S
MW:172.201621055603
CID:35260
Introduction
    P-toluenesulfonic acid(4-Methylbenzenesulfonic acid)It is a strong organic acid without oxidation,Acid is Benzoic acid Million times.White needle or powder crystal,Deliquescent,Soluble in water\Alcohols and other polar solvents.Will make the paper\Carbonization occurs due to dehydration of wood, etc.
Names and Identifiers
  • 4-Methylbenzenesulfonic acid
  • Methylbenzenesulfonic acid
  • PTSA
  • toluene-4-sulfonic acid
  • Toluenesulfonic acid
  • Tosic acid
  • P-Toluene Sulfonic Acid
  • p-Toluenesulfonic acid monohydrate
  • P-Toluene Sulphonic Acid
  • para toluene sulfonic acid
  • para toluene sulphonic acid
  • PTS ACID
  • TL65
  • TsOH
  • TL65LS
  • TSA-95
  • Tsa-hp
  • Tsa-mh
  • TSA-65W
  • TSA-65M
  • Eltesol
  • 对甲苯磺酸生产厂家
  • 对甲苯磺酸
  • p-Toluenesulfonic acid
  • PARATOLUENE SULPHONIC ACID
  • p-tolylsulfonicacid
  • PTSA 70
  • toluene-4-sulphonic
  • Toluene-p-sulfonate
  • toluenesulfonicacid,liquid,withmorethan5%freesulfuricacid
  • 4-methylbenzene-1-sulfonic acid
  • MDL:MFCD00064387
  • InChIKey:JOXIMZWYDAKGHI-UHFFFAOYSA-N
  • Inchi:1S/C7H8O3S/c1-6-2-4-7(5-3-6)11(8,9)10/h2-5H,1H3,(H,8,9,10)
  • SMILES:CC1=CC=C(C=C1)S(=O)(=O)O
Chemical and Physical Properties

Computed Properties

  • Exact Mass: 172.01900
  • Hydrogen Bond Donor Count: 1
  • Hydrogen Bond Acceptor Count: 3
  • Rotatable Bond Count: 1
  • Monoisotopic Mass: 172.019415
  • Heavy Atom Count: 11
  • Complexity: 206
  • Isotope Atom Count: 0
  • Defined Atom Stereocenter Count: 0
  • Undefined Atom Stereocenter Count : 0
  • Defined Bond Stereocenter Count: 0
  • Undefined Bond Stereocenter Count: 0
  • Covalently-Bonded Unit Count: 1
  • Topological Polar Surface Area: 62.8
  • Isotope Atom Count: 0
  • XLogP3: 1.7
  • XLogP4: 1.7
  • Surface Charge: 0
  • Topological Polar Surface Area: 54.4

Experimental Properties

  • LogP: 2.32250
  • PSA: 62.75000
  • Refractive Index: 1.3825-1.3845
  • Water Partition Coefficient: dissolution
  • Boiling Point: 116 ºC
  • Melting Point: 106~107℃
  • Flash Point: 41 ºC
  • Solubility: DMSO (Slightly), Methanol (Slightly)
  • Color/Form: Colorless monoclinic flake or columnar crystals
  • Solubility: Soluble in ethanol and ether, slightly soluble in water and hot benzene
  • pka: -0.43±0.50(Predicted)
  • Density: 1.07
Security Information
  • Safety Term:8
  • Safety Instruction:S45-S26-S23
  • Packing Group:III
  • Packing Group:III
  • Risk Phrases:R10; R34
  • Hazard Level:8
  • Znak za nevarno blago: C C
  • Hazardous Material transportation number:2585
  • Storage Condition:Flammable area
  • PackingGroup:III
  • Hazard Category Code:R10;R34
  • HazardClass:8
Customs Data
  • HS CODE:29163990
  • Customs Data:

    China Customs Code:

    2904100000

    Overview:

    2904100000 Derivatives containing only sulfo groups and their salts and ethyl esters.Regulatory conditions:nothing.VAT:17.0%.Tax refund rate:9.0%.MFN tariff:5.5%.general tariff:30.0%

    Declaration elements:

    Product Name, component content, use to

    Summary:

    2904100000 derivatives containing only sulpho groups, their salts and ethyl esters.Supervision conditions:None.VAT:17.0%.Tax rebate rate:9.0%.MFN tariff:5.5%.General tariff:30.0%

Synthetic Circuit

Synthetic Circuit 1

Reaction Conditions
1.1 Solvents: Tetrahydrofuran ;  rt; 10 min, rt
Reference
Manufacture of gel-like thin films and composite membranes for gas separation
, Japan, , ,

Synthetic Circuit 2

Reaction Conditions
1.1 Solvents: Tetrahydrofuran ;  rt
Reference
Monodisperse Cyclic Polymer Mechanochemistry: Scission Kinetics and the Dynamic Memory Effect with Ultrasonication and Ball-Mill Grinding
Noh, Jinkyung ; Koo, Mo Beom ; Jung, Jisoo; Peterson, Gregory I.; Kim, Kyoung Taek ; et al, Journal of the American Chemical Society, 2023, 145(33), 18432-18438

Synthetic Circuit 3

Reaction Conditions
Reference
Multifunctional Polymer Nanocarrier for Efficient Targeted Cellular and Subcellular Anticancer Drug Delivery
Babikova, Dimitrina; Kalinova, Radostina; Momekova, Denitsa; Ugrinova, Iva; Momekov, Georgi; et al, ACS Biomaterials Science & Engineering, 2019, 5(5), 2271-2283

Synthetic Circuit 4

Reaction Conditions
1.1 Solvents: Acetonitrile ,  Tetrahydrofuran ;  rt → 37 °C; 33 - 37 °C
Reference
Preparation of N-[4-chloro-2-hydroxy-3-(piperazine-1-sulfonyl)phenyl]-N'-(2-chloro-3-fluorophenyl)urea for treatment of cystic fibrosis
, World Intellectual Property Organization, , ,

Synthetic Circuit 5

Reaction Conditions
1.1 Reagents: Sulfuric acid (silica supported) ;  30 min, 80 °C
Reference
A novel method for sulfonation of aromatic rings with silica sulfuric acid
Hajipour, Abdol R.; et al, Tetrahedron Letters, 2004, 45(35), 6607-6609

Synthetic Circuit 6

Reaction Conditions
1.1 Reagents: Sodium hydroxide ,  Potassium chloride Catalysts: Subtilisin Solvents: Acetone ,  Water ;  91 h, pH 8.1 - 8.3, 35 - 37 °C
1.2 Reagents: Hydrochloric acid Solvents: Water ;  75 h, pH 2 - 3, rt
2.1 Solvents: Methanol ;  0.25 h, 25 - 35 °C; 2 h, 50 °C
2.2 Reagents: Acetic acid Solvents: Methanol ;  pH 7.3, 5 °C
3.1 Solvents: Methanol ;  20 min, rt; 4 h, 40 °C; overnight, rt
Reference
Synthesis of (1R,2S)-1-Amino-2-vinylcyclopropanecarboxylic Acid Vinyl-ACCA) Derivatives: Key Intermediates for the Preparation of Inhibitors of the Hepatitis C Virus NS3 Protease
Beaulieu, Pierre L.; et al, Journal of Organic Chemistry, 2005, 70(15), 5869-5879

Synthetic Circuit 7

Reaction Conditions
1.1 Reagents: Lithium tert-butoxide Solvents: Toluene
1.2 Reagents: Hydrochloric acid Solvents: Water ;  2 h, rt
1.3 Reagents: Sodium hydroxide Solvents: Water
2.1 Solvents: Ethanol ;  2 h, 60 °C; 6 h, 60 °C → 25 °C; 18 h, rt
3.1 Reagents: Sodium hydroxide Solvents: Tetrahydrofuran ,  Water ;  0.75 h, 24 °C; 22 h, 20 °C
4.1 Solvents: Methanol ;  0.25 h, 25 - 35 °C; 2 h, 50 °C
4.2 Reagents: Acetic acid Solvents: Methanol ;  pH 7.3, 5 °C
5.1 Solvents: Methanol ;  20 min, rt; 4 h, 40 °C; overnight, rt
Reference
Synthesis of (1R,2S)-1-Amino-2-vinylcyclopropanecarboxylic Acid Vinyl-ACCA) Derivatives: Key Intermediates for the Preparation of Inhibitors of the Hepatitis C Virus NS3 Protease
Beaulieu, Pierre L.; et al, Journal of Organic Chemistry, 2005, 70(15), 5869-5879

Synthetic Circuit 8

Reaction Conditions
1.1 Reagents: Lithium tert-butoxide Solvents: Toluene
1.2 Reagents: Hydrochloric acid Solvents: Water ;  2 h, rt
1.3 Reagents: Sodium hydroxide Solvents: tert-Butyl methyl ether ,  Water ;  pH 12 - 13
1.4 overnight, rt; 2 h, 60 °C
2.1 Reagents: Sodium hydroxide ,  Potassium chloride Catalysts: Subtilisin Solvents: Acetone ,  Water ;  91 h, pH 8.1 - 8.3, 35 - 37 °C
2.2 Reagents: Hydrochloric acid Solvents: Water ;  75 h, pH 2 - 3, rt
3.1 Solvents: Methanol ;  0.25 h, 25 - 35 °C; 2 h, 50 °C
3.2 Reagents: Acetic acid Solvents: Methanol ;  pH 7.3, 5 °C
4.1 Solvents: Methanol ;  20 min, rt; 4 h, 40 °C; overnight, rt
Reference
Synthesis of (1R,2S)-1-Amino-2-vinylcyclopropanecarboxylic Acid Vinyl-ACCA) Derivatives: Key Intermediates for the Preparation of Inhibitors of the Hepatitis C Virus NS3 Protease
Beaulieu, Pierre L.; et al, Journal of Organic Chemistry, 2005, 70(15), 5869-5879

Synthetic Circuit 9

Reaction Conditions
1.1 Solvents: Ethanol ;  2 h, 60 °C; 6 h, 60 °C → 25 °C; 18 h, rt
2.1 Reagents: Sodium hydroxide Solvents: Tetrahydrofuran ,  Water ;  0.75 h, 24 °C; 22 h, 20 °C
3.1 Solvents: Methanol ;  0.25 h, 25 - 35 °C; 2 h, 50 °C
3.2 Reagents: Acetic acid Solvents: Methanol ;  pH 7.3, 5 °C
4.1 Solvents: Methanol ;  20 min, rt; 4 h, 40 °C; overnight, rt
Reference
Synthesis of (1R,2S)-1-Amino-2-vinylcyclopropanecarboxylic Acid Vinyl-ACCA) Derivatives: Key Intermediates for the Preparation of Inhibitors of the Hepatitis C Virus NS3 Protease
Beaulieu, Pierre L.; et al, Journal of Organic Chemistry, 2005, 70(15), 5869-5879

Synthetic Circuit 10

Reaction Conditions
1.1 Catalysts: p-Toluenesulfonic acid Solvents: Toluene
Reference
Method for synthesis of (2S,3aS,7aS)-perhydroindole-2-carboxylic acid and esters as intermediates in the synthesis of perindopril
, European Patent Organization, , ,

Synthetic Circuit 11

Reaction Conditions
Reference
Preparation of amino acid-derived intermediates in the synthesis of ACE inhibitors
, World Intellectual Property Organization, , ,

Synthetic Circuit 12

Reaction Conditions
Reference
Synthesis, structural, spectroscopic, mechanical, linear and nonlinear optical studies on 4-dimethylaminopyridinium p-toluenesulfonate: A comparative theoretical and experimental investigation
Sivaraj, G.; et al, Journal of Molecular Structure, 2021, 1240,

Synthetic Circuit 13

Reaction Conditions
1.1 Solvents: Toluene ;  60 °C; 1 h, 60 °C
Reference
Co-initiated hyperbranched-polydendron building blocks for the direct nanoprecipitation of dendron-directed patchy particles with heterogeneous surface functionality
Hern, F. Y.; Hill, A.; Owen, A.; Rannard, S. P., Polymer Chemistry, 2018, 9(14), 1767-1771

Synthetic Circuit 14

Reaction Conditions
Reference
Reversible Photocuring of Liquid Hexa-Anthracene Compounds for Adhesive Applications
Akiyama, Haruhisa; Okuyama, Yoko; Fukata, Tamaki; Kihara, Hideyuki, Journal of Adhesion, 2018, 94(10), 799-813

Synthetic Circuit 15

Reaction Conditions
1.1 Solvents: Methanol ,  Benzene
Reference
Highly active oligomeric (salen)Co catalysts for asymmetric epoxide ring-opening reactions
Ready, Joseph M.; Jacobsen, Eric N., Journal of the American Chemical Society, 2001, 123(11), 2687-2688

Synthetic Circuit 16

Reaction Conditions
1.1 Solvents: Acetonitrile ,  Tetrahydrofuran ;  2 h, 50 - 60 °C; 50 °C → reflux; 70 - 80 °C
Reference
Treatment of cystic fibrosis or the symptoms associatedd with cystic fibrosis
, United States, , ,

Synthetic Circuit 17

Reaction Conditions
1.1 Reagents: Sulfur trioxide ;  58.5 °C
Reference
Study on the sulfonation of toluene with SO3 in microreactor
Chen, Yanquan; et al, Huaxue Fanying Gongcheng Yu Gongyi, 2013, 29(3), 253-259

Synthetic Circuit 18

Reaction Conditions
1.1 Solvents: Toluene ;  24 h, reflux
Reference
Design, synthesis, and evaluation of cystargolide-based β-lactones as potent proteasome inhibitors
Niroula, Doleshwar; et al, European Journal of Medicinal Chemistry, 2018, 157, 962-977

Synthetic Circuit 19

Reaction Conditions
1.1 Solvents: Methanol ;  20 min, rt; 4 h, 40 °C; overnight, rt
Reference
Synthesis of (1R,2S)-1-Amino-2-vinylcyclopropanecarboxylic Acid Vinyl-ACCA) Derivatives: Key Intermediates for the Preparation of Inhibitors of the Hepatitis C Virus NS3 Protease
Beaulieu, Pierre L.; et al, Journal of Organic Chemistry, 2005, 70(15), 5869-5879

Synthetic Circuit 20

Reaction Conditions
1.1 Reagents: Triethylamine ,  Sodium sulfate Solvents: tert-Butyl methyl ether ;  0.17 h, 5 °C; 24 h, rt
2.1 Reagents: Lithium tert-butoxide Solvents: Toluene
2.2 Reagents: Hydrochloric acid Solvents: Water ;  2 h, rt
2.3 Reagents: Sodium hydroxide Solvents: tert-Butyl methyl ether ,  Water ;  pH 12 - 13
2.4 overnight, rt; 2 h, 60 °C
3.1 Reagents: Sodium hydroxide ,  Potassium chloride Catalysts: Subtilisin Solvents: Acetone ,  Water ;  91 h, pH 8.1 - 8.3, 35 - 37 °C
3.2 Reagents: Hydrochloric acid Solvents: Water ;  75 h, pH 2 - 3, rt
4.1 Solvents: Methanol ;  0.25 h, 25 - 35 °C; 2 h, 50 °C
4.2 Reagents: Acetic acid Solvents: Methanol ;  pH 7.3, 5 °C
5.1 Solvents: Methanol ;  20 min, rt; 4 h, 40 °C; overnight, rt
Reference
Synthesis of (1R,2S)-1-Amino-2-vinylcyclopropanecarboxylic Acid Vinyl-ACCA) Derivatives: Key Intermediates for the Preparation of Inhibitors of the Hepatitis C Virus NS3 Protease
Beaulieu, Pierre L.; et al, Journal of Organic Chemistry, 2005, 70(15), 5869-5879
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