Guidechem | China Chemical Manufacturers,suppliers,B2B Marketplace
Encyclop..
  • Products
  • Encyclopedia
  • Buy offers
  • Suppliers
Home> Encyclopedia >   /  Other Inorganic Salts  /  Catalysts  /  Pharmaceutical Intermediates  /  Organic Intermediate  /  Basic Organic Chemicals
p-Toluenesulfonic acid monohydrate structure
p-Toluenesulfonic acid monohydrate structure

p-Toluenesulfonic acid monohydrate

Iupac Name:4-methylbenzenesulfonic acid;hydrate
CAS No.:6192-52-5
Molecular Weight:172.20162
Introduction: Derivitizing agent. View more+
1. Names and Identifiers
1.1 Name
p-Toluenesulfonic acid monohydrate
1.2 Synonyms

4-Methylbenzenesulfonic acid hydrate 4-Methylbenzenesulfonic acid hydrate (1:1) 4-Methylbenzenesulfonic acid monohydrate 4-methylbenzenesulfonic acid,hydrate Anastrozole Impurity 11 Benzenesulfonic acid, 4-methyl-, hydrate (1:1) benzenesulfonic acid, 4-methyl-, monohydrate Benzenesulfonic acid,4-Methyl-, hydrate (1:1) EINECS 203-180-0 Lisinopril EP IMpurity B MFCD00142137 p-Toluene sulfonic acid monohydrate P-toluene sulfonic acid(water p-Toluenesulfonic Acid, Monohydrate, ACS toluene-p-sulfonic acid monohydrate UNII-3BTO78GAFF

1.3 CAS No.
6192-52-5
1.4 CID
521998
1.5 EINECS(EC#)
203-180-0
1.6 Molecular Formula
C7H10O4S (isomer)
1.7 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
1.8 InChkey
KJIFKLIQANRMOU-UHFFFAOYSA-N
1.9 Canonical Smiles
CC1=CC=C(C=C1)S(=O)(=O)O.O
1.10 Isomers Smiles
CC1=CC=C(C=C1)S(=O)(=O)O.O
2. Properties
3.1 Density
1.24
3.1 Melting point
103-106℃
3.1 Boiling point
140℃(20.2527 torr)
3.1 Refractive index
1,382-1,384
3.1 Flash Point
180℃
3.1 Precise Quality
190.03000
3.1 PSA
71.98000
3.1 logP
2.25820
3.1 Solubility
H2O: 0.1?g/mL, clear
3.2 VaporDensity
5.9 (vs air)
3.3 Appearance
white crystals
3.4 Chemical Properties
White crystals
3.5 Color/Form
MONOCLINIC LEAFLETS OR PRISMS
3.6 PH
1 (650g/l, H2O, 20℃)(anhydrous substance)
3.7 Water Solubility
soluble
3.8 Spectral Properties
IR: 4398 (Coblentz Society Spectral Collection)
UV: 6540 (Sadtler Research Laboratories Spectral Collection)
MASS: 133 (Aldermaston, Eight Peak Index of Mass Spectra, UK)
MAX ABSORPTION (WATER): 222 NM (LOG E= 4.0); 261 NM (LOG E= 2.5); 2 NM (LOG E= 2.2)
SADTLER REFERENCE NUMBER: 19785 (IR, PRISM); 6540 (UV) /HYDRATE/
3.9 Stability
Stable. Incompatible with strong oxidizing agents, strong bases, most common metals. Protect from moisture.
3.10 StorageTemp
Store at +5°C to +30°C.
3. Use and Manufacturing
4.1 Purification Methods
Purify the acid by precipitation from a saturated solution at 0o by introducing HCl gas. It can also be crystallised from conc HCl, then crystallised from dilute HCl (charcoal) to remove benzenesulfonic acid. It has been crystallised from EtOH/water. Dry it in a vacuum desiccator over solid KOH and CaCl2. p-Toluenesulfonic acid can be dehydrated by azeotropic distillation with *benzene or by heating at 100o for 4hours under water-pump vacuum. The anhydrous acid can be crystallised from *benzene, CHCl3, ethyl acetate, anhydrous MeOH, or from acetone by adding a large excess of *benzene. It can also be dried under vacuum at 50o. The S-benzylisothiuronium salt has m 182o (from aqueous EtOH). [Beilstein 11 IV 241.] p-Toluenesulfonic acid monohydrate Preparation Products And Raw materials Preparation Products
4.2 Storage
Hygroscopic. Store under Argon. Ambient temperatures.
4.3 Usage
Derivitizing agent.
4. Safety and Handling
5.1 Symbol
GHS05, GHS07
5.1 Hazard Codes
Xi
5.1 Signal Word
Danger
5.1 Risk Statements
R36/37/38
5.1 Safety Statements
S26;S37
5.1 Packing Group
III
5.1 Hazard Class
8
5.1 Hazard Declaration
H290-H314-H335
5.1 DisposalMethods
SRP: At the time of review, criteria for land treatment or burial (sanitary landfill) disposal practices are subject to significant revision. Prior to implementing land disposal of waste residue (including waste sludge), consult with environmental regulatory agencies for guidance on acceptable disposal practices.
Spillage disposal: /SRP: For laboratory quantities:/ Wear eye protection, laboratory coat and nitrile rubber gloves. Scoop into a pail of cold water. Neutralize with sodium carbonate and wash into the drain with at least 50 times its volume of water.
5.2 RIDADR
UN 1759/2585
5.2 FirePotential
Ignites after considerable preheating.
5.3 Caution Statement
P260-P280-P303 + P361 + P353-P304 + P340 + P310-P305 + P351 + P338
5.3 Formulations/Preparations
GRADES: ANHYDROUS; MONOHYDRATE; 40% AQUEOUS SOLUTION
Anhydrous grade, monohydrate gradem solution forms, dark brown semicrystaline to crystalline solid.
5.4 WGK Germany
-
5.4 RTECS
XT6300000
5.4 Protective Equipment and Clothing
Irritating to skin and eyes.
5.5 Reactivities and Incompatibilities
Reacts with water.
A strong acid which can react with common metals.
Sulfonates. When heated to decomp, or in contact with acid or acid fumes, they emit highly toxic fumes of sulfur dioxide. Acetic Acid, Acetic Anhydride, Water. Explosions can occur when using an analytical method involving sequential addition if acetic acid, aqueous p-toluenesulfonic acid and acetic anhydride to serum.
5.6 Skin, Eye, and Respiratory Irritations
Irritating to skin and eyes.
5.7 Sensitive
Hygroscopic
5.8 Specification

The p-Toluenesulfonic acid monohydrate, with its CAS registry number 6192-52-5, has the IUPAC name of 4-methylbenzenesulfonic acid hydrate. For being a kind of white crystals, it is stable chemically but hygroscopic. And it is also incompatible with strong oxidizing agents, strong bases, and most common metals.

The characteristics of this chemical are as below: (1)ACD/LogP: 0.93; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): -2.57; (4)ACD/LogD (pH 7.4): -2.57; (5)ACD/BCF (pH 5.5): 1; (6)ACD/BCF (pH 7.4): 1; (7)ACD/KOC (pH 5.5): 1; (8)ACD/KOC (pH 7.4): 1; (9)#H bond acceptors: 3; (10)#H bond donors: 1; (11)#Freely Rotating Bonds: 1; (12)Polar Surface Area: 51.75 ; (13)Flash Point: 213.2 °C; (14)Enthalpy of Vaporization: 72.11 kJ/mol; (15)Boiling Point: 428.9 °C at 760 mmHg; (16)Vapour Pressure: 4.06E-08 mmHg at 25°C; (17)Exact Mass: 190.029979; (18)MonoIsotopic Mass: 190.029979; (19)Topological Polar Surface Area: 63.8; (20)Heavy Atom Count: 12; (21)Complexity: 206.

Use of this chemical: p-Toluenesulfonic acid monohydrate could react with 1-acetoxy-hexane to produce 1-(toluene-4-sulfonyloxy)-hexane. This reaction could happen in the presence of the solvent of benzene, and it needs the reaction temperature of 24 hours with the yield of 20 %.

When you are dealing with this kind of chemical, you should be cautious. This is a kind of irritant chemical which is irritating to eyes, respiratory system and skin and it may cause inflammation to the skin or other mucous membranes. Therefore, you should wear suitable gloves. And if in case of contact with eyes, rinse immediately with plenty of water and seek medical advice.

In addition, you could convert the following datas into the molecular structure:
(1)Canonical SMILES: CC1=CC=C(C=C1)S(=O)(=O)O.O
(2)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
(3)InChIKey: KJIFKLIQANRMOU-UHFFFAOYSA-N 

Below are the toxicity information of this chemical:

Organism Test Type Route Reported Dose (Normalized Dose) Effect Source
mouse LD50 oral 1683mg/kg (1683mg/kg) BEHAVIORAL: SOMNOLENCE (GENERAL DEPRESSED ACTIVITY)

BEHAVIORAL: FOOD INTAKE (ANIMAL)

SKIN AND APPENDAGES (SKIN): HAIR: OTHER
Toksikologicheskii Vestnik. Vol. (6), Pg. 29, 1997.
rat LD50 oral 2570mg/kg (2570mg/kg) BEHAVIORAL: SOMNOLENCE (GENERAL DEPRESSED ACTIVITY)

BEHAVIORAL: FOOD INTAKE (ANIMAL)

SKIN AND APPENDAGES (SKIN): HAIR: OTHER
Toksikologicheskii Vestnik. Vol. (6), Pg. 29, 1997.

5.9 Toxicity
LD50 orally in Rabbit: 2570 mg/kg
5. MSDS

2.Hazard identification

2.1 Classification of the substance or mixture

Skin irritation, Category 2

Serious eye damage, Category 1

Specific target organ toxicity \u2013 single exposure, Category 3

2.2 GHS label elements, including precautionary statements

Pictogram(s)
Signal word

Danger

Hazard statement(s)

H315 Causes skin irritation

H318 Causes serious eye damage

H335 May cause respiratory irritation

Precautionary statement(s)
Prevention

P264 Wash ... thoroughly after handling.

P280 Wear protective gloves/protective clothing/eye protection/face protection.

P261 Avoid breathing dust/fume/gas/mist/vapours/spray.

P271 Use only outdoors or in a well-ventilated area.

Response

P302+P352 IF ON SKIN: Wash with plenty of water/...

P321 Specific treatment (see ... on this label).

P332+P313 If skin irritation occurs: Get medical advice/attention.

P362+P364 Take off contaminated clothing and wash it before reuse.

P305+P351+P338 IF IN EYES: Rinse cautiously with water for several minutes. Remove contact lenses, if present and easy to do. Continue rinsing.

P310 Immediately call a POISON CENTER/doctor/\u2026

P304+P340 IF INHALED: Remove person to fresh air and keep comfortable for breathing.

P312 Call a POISON CENTER/doctor/\u2026if you feel unwell.

Storage

P403+P233 Store in a well-ventilated place. Keep container tightly closed.

P405 Store locked up.

Disposal

P501 Dispose of contents/container to ...

2.3 Other hazards which do not result in classification

none

7. Other Information
7.0 Merck
14,9533
7.1 BRN
3568023
7.2 Chemical Properties
White crystals
7.3 Uses
Derivitizing agent.
7.4 Uses
p-Toluenesulfonic acid monohydrate (p-TsOH·H2O) may be used as a catalyst in the synthesis of the following:
  • Unsymmetrical benzils.
  • Highly substituted piperidines.
  • 1,3,5-Trisubstituted benzenes by trimerization of alkynes.
  • Triazoloquinazolinone and benzimidazoquinazolinone derivatives.
  • 1,3,5-Trisubstituted pyrazoles derivatives.
  • Selenated ketene dithioacetals.
7.5 Usage
p-Toluenesulfonic acid monohydrate is used as a catalyst in the synthesis of resveratrol, in oxane derivatives as an antimalarial agent, as substituted piperidine and unsymmetrical benzyl. It acts as a catalyst in the preparation of 1,3,5-trisubstituted pyrazoles derivatives, selenated ketene dithioacetals, triazoloquinazolinone and benzimidazoquinazolinone derivatives. It also serves as an intermediate in the esterification and in reductive amination reactions.
8. Computational chemical data
  • Molecular Weight:172.20162g/mol
  • Molecular Formula:C7H10O4S
  • Compound Is Canonicalized:True
  • XLogP3-AA:
  • Exact Mass:190.02997997
  • Monoisotopic Mass:190.02997997
  • Complexity:206
  • Rotatable Bond Count:1
  • Hydrogen Bond Donor Count:2
  • Hydrogen Bond Acceptor Count:4
  • Topological Polar Surface Area:63.8
  • Heavy Atom Count:12
  • Defined Atom Stereocenter Count:0
  • Undefined Atom Stereocenter Count:0
  • Defined Bond Stereocenter Count:0
  • Undefined Bond Stereocenter Count:0
  • Isotope Atom Count:0
  • Covalently-Bonded Unit Count:2
9. Recommended Suppliers
Global203SuppliersView all >>
  • Products:Pharmaceutical raw materials,Chemical reagent, Food aditives,Plant ExtracPharmaceutical and pesticide intermediates.
  • Tel:86-431-81915458
  • Email:cathytan@jltely.com
Benzenesulfonic acid,4-methyl-, hydrate (1:1)
  • Purity:99%Packing: 200kg/bag FOB
  • Price: 1 USD/gram
  • Time: 2022/05/20
Inquire
  • Products:Pharma &Food Intermediates Water Treatment Chemicals Industrial Specialties Fine Chemicals
  • Tel:86-27-84452116
  • Email:steven@cspharmchem.com
95% PTSA, p-Toluenesulfonic acid
  • Purity:99%Packing: 200kg/bag FOB
  • Price: 35 USD/kg
  • Time: 2022/05/20
Inquire
  • Products:Cosmetic Raw Materials,solvents,etc.
  • Tel:86-311-66562153
  • Email:breeduan@crovellbio.com
99% purity PTSA CAS 6192-52-5
  • Purity:99%Packing: 200kg/bag FOB
  • Price: 10 USD/kilogram
  • Time: 2022/05/05
Inquire
  • Products:Manufacture & Supply Biopharm Chemical, Specialty Chemical, PetroChemical.
  • Tel:86-592-8883942
  • Email:sale@amitychem.com
Factory Supply Benzenesulfonic acid,4-methyl-, hydrate (1:1)
  • Purity:99%Packing: 200kg/bag FOB
  • Price: 0.1 USD/kilogram
  • Time: 2022/03/06
Inquire
  • Products:Chemical products
  • Tel:86-571-88938639
  • Email:sales-gc@chinadayangchem.com
4-Toluenesulfonic acid 1-hydrate
  • Purity:99%Packing: 200kg/bag FOB
  • Price: 1 USD/kilogram
  • Time: 2022/04/28
Inquire