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p-Toluenesulfonamide structure
p-Toluenesulfonamide structure

p-Toluenesulfonamide

Iupac Name:4-methylbenzenesulfonamide
CAS No.: 70-55-3
Molecular Weight:171.214
Modify Date.: 2022-10-31 06:09
Introduction: 1. It is used in the manufacture of dyes, synthetic resins, paints, disinfectants and wood processing brightener. 2. It is used for the manufacture of plasticizers, disinfectants; it can also be used for the production of synthetic resins, paints, and fluorescent dyes.3. It can be used as primary brightener in the bright nickel plating. It is sued for bright nickel plating for multilayer to obtain uniform bright coating. It has a commonly used amount of 0.2~0.3 g/L.4. It can be used as plasticizers, also used for synthesis of organics, resins and saccharin. View more+
1. Names and Identifiers
1.1 Name
p-Toluenesulfonamide
1.2 Synonyms

4-Methylbenzene-1-sulfonamide 4-METHYLBENZENESULFONAMIDE 4-Methylbenzensulfonamide 4-Methylphenylsulfonamide 4-TOLUENESULFONAMIDE 4-TOLUENESULFONIC ACID AMIDE 4-Tolylsulfonamide Benzenesulfonamide, 4-methyl- NSC 9908 PASAM Plasticizer 15 p-Methylbenzenesulfonamide P-TOLUENESULFONYLAMIDE P-TOLUENESULPHONAMIDE p-Tolylsulfonamide p-Tosylamide Toluene-4-sulfonamide Tolylsulfonamide Topcizer 1S Tosylamide Uniplex 173

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1.3 CAS No.
70-55-3
1.4 CID
6269
1.5 EINECS(EC#)
200-741-1
1.6 Molecular Formula
C7H9NO2S (isomer)
1.7 Inchi
InChI=1S/C7H9NO2S/c1-6-2-4-7(5-3-6)11(8,9)10/h2-5H,1H3,(H2,8,9,10)
1.8 InChIkey
LMYRWZFENFIFIT-UHFFFAOYSA-N
1.9 Canonical Smiles
CC1=CC=C(C=C1)S(=O)(=O)N
1.10 Isomers Smiles
CC1=CC=C(C=C1)S(=O)(=O)N
2. Properties
2.1 Density
1.271 g/cm3
2.1 Melting point
136-140℃
2.1 Boiling point
221℃ (10 mmHg)
2.1 Refractive index
1.564
2.1 Flash Point
202°C c.c.
2.2 Precise Quality
171.03500
2.2 PSA
68.54000
2.2 logP
2.42350
2.2 Solubility
DMSO: soluble
2.3 VaporDensity
5.9 (vs air)
2.4 Appearance
White crystalline powder
2.5 Storage
Ambient temperatures.
2.6 Chemical Properties
White leaflets. Soluble inalcohol; very slightly soluble inwater.Combustible.
2.7 Color/Form
White leaflets
2.8 Decomposition
When heated to decomposition it emits very toxic fumes of /nitrogen oxides and sulfur oxides/.
2.9 Odor
Odorless
2.10 Physical
DryPowder
2.11 pKa
10.20±0.10(Predicted)
2.12 Water Solubility
0.32 g/100 mL (25 o C)
2.13 Spectral Properties
MAX ABSORPTION (ALCOHOL): 224 NM (LOG E= 4.08), 263 NM (LOG E= 2.7), 275 NM SHOULDER (LOG E= 2.5)
IR: 5776 (Coblentz Society Spectral Collection)
UV: 611 (Sadtler Research Laboratories Spectral Collection)
NMR: 666 (Sadtler Research Laboratories Spectral Collection)
MASS: 52475 (NIST/EPA/MSDC Mass Spectral Database, 1990 version)
2.14 Stability
...Compatible with polyvinyl butyral.
3. Use and Manufacturing
3.1 Definition
ChEBI: A sulfonamide that is benzenesulfonamide bearing a methyl group at position 4.
3.2 GHS Classification
Signal: Danger
GHS Hazard Statements
Aggregated GHS information provided by 174 companies from 11 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

Reported as not meeting GHS hazard criteria by 75 of 174 companies. For more detailed information, please visit ECHA C&L website

Of the 9 notification(s) provided by 99 of 174 companies with hazard statement code(s):

H315 (13.13%): Causes skin irritation [Warning Skin corrosion/irritation]
H319 (81.82%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]
H330 (16.16%): Fatal if inhaled [Danger Acute toxicity, inhalation]

Information may vary between notifications depending on impurities, additives, and other factors. The percentage value in parenthesis indicates the notified classification ratio from companies that provide hazard codes. Only hazard codes with percentage values above 10% are shown.

Precautionary Statement Codes
P260, P264, P271, P280, P284, P302+P352, P304+P340, P305+P351+P338, P310, P320, P321, P332+P313, P337+P313, P362, P403+P233, P405, and P501
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3.3 Methods of Manufacturing
By amination of para-toluene; sulfonchloride.
3.4 Purification Methods
Crystallise the amide from hot water, then from EtOH or Et2O/pet ether. [Beilstein 11 H 104, 11 IV 376.] p-Toluenesulfonamide Preparation Products And Raw materials Preparation Products
3.5 Usage
1. It is used in the manufacture of dyes, synthetic resins, paints, disinfectants and wood processing brightener. 2. It is used for the manufacture of plasticizers, disinfectants; it can also be used for the production of synthetic resins, paints, and fluorescent dyes.3. It can be used as primary brightener in the bright nickel plating. It is sued for bright nickel plating for multilayer to obtain uniform bright coating. It has a commonly used amount of 0.2~0.3 g/L.4. It can be used as plasticizers, also used for synthesis of organics, resins and saccharin.
4. Safety and Handling
4.1 Hazard Codes
Xi
4.1 Risk Statements
R36
4.1 Safety Statements
S26
4.1 Exposure Standards and Regulations
p-Toluene sulfonamide is an indirect food additive for use as a component of adhesives. [21 CFR 175.105;
4.2 Packing Group
III
4.2 Octanol/Water Partition Coefficient
log Kow = 0.82
4.3 DisposalMethods
SRP: The most favorable course of action is to use an alternative chemical product with less inherent propensity for occupational exposure or environmental contamination. Recycle any unused portion of the material for its approved use or return it to the manufacturer or supplier. Ultimate disposal of the chemical must consider: the material's impact on air quality; potential migration in soil or water; effects on animal, aquatic, and plant life; and conformance with environmental and public health regulations.
4.4 WGK Germany
1
4.4 RTECS
XT5075000
4.4 Report

Reported in EPA TSCA Inventory. EPA Genetic Toxicology Program.

4.5 Safety

Poison by ingestion and intraperitoneal routes. Mutation data reported. Used as a fungicide. When heated to decomposition it emits very toxic fumes of NOx and SOx.
Hazard Codes:?Xi,Xn
Risk Statements: 36-20/21/22?
R36:Irritating to eyes.?
R20/21/22:Harmful by inhalation, in contact with skin and if swallowed.
Safety Statements: 26-36?
S26: In case of contact with eyes, rinse immediately with plenty of water and seek medical advice.?
S36:Wear suitable protective clothing.
WGK Germany: 1
RTECS: XT5075000
PackingGroup of p-Toluenesulfonamide (CAS NO.70-55-3): III

4.6 Specification

??p-Toluenesulfonamide (CAS NO.70-55-3), its Synonyms are 4-Toluenesulfonamide ; 4-Methylbenzenesulfonamide ; 4-Toluenesulfonic acid, amide ; Benzenesulfonamide, 4-methyl- ; Toluene-4-sulfonamide ; Toluene-p-sulphonamide ; Tolylsulfonamide ; para-Toluenesulfonamide . It is white crystalline powder.

4.7 Toxicity

Organism Test Type Route Reported Dose (Normalized Dose) Effect Source
bird - wild LD50 oral 75mg/kg (75mg/kg) ? Toxicology and Applied Pharmacology. Vol. 21, Pg. 315, 1972.
guinea pig LDLo subcutaneous 2gm/kg (2000mg/kg) BEHAVIORAL: SOMNOLENCE (GENERAL DEPRESSED ACTIVITY)

BEHAVIORAL: EXCITEMENT

BEHAVIORAL: MUSCLE WEAKNESS
Journal of Pharmacology and Experimental Therapeutics. Vol. 14, Pg. 259, 1920.
mouse LD50 intraperitoneal 250mg/kg (250mg/kg) ? National Technical Information Service. Vol. AD691-490,

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5. MSDS

2.Hazard identification

2.1 Classification of the substance or mixture

Not classified.

2.2 GHS label elements, including precautionary statements

Pictogram(s) No symbol.
Signal word

No signal word.

Hazard statement(s)

none

Precautionary statement(s)
Prevention

none

Response

none

Storage

none

Disposal

none

2.3 Other hazards which do not result in classification

none

9. Other Information
9.0 Usage
p-Toluene sulfonamide was used to prepare the precursor required for synthesis of ethyl 6-phenyl-1-tosyl-1,2,5,6-tetrahydropyridine-3-carboxylate. It act as a derivative of ammonia activated to alkylation by alkyl halides is exemplified by the synthesis of N-tosyl-2,3-dihydroisoindole from o-xylylene dibromide. It is a precursor of N-tosyl imines.
10. Computational chemical data
  • Molecular Weight: 171.214g/mol
  • Molecular Formula: C7H9NO2S
  • Compound Is Canonicalized: True
  • XLogP3-AA: null
  • Exact Mass: 171.03539970
  • Monoisotopic Mass: 171.03539970
  • Complexity: 209
  • Rotatable Bond Count: 1
  • Hydrogen Bond Donor Count: 1
  • Hydrogen Bond Acceptor Count: 3
  • Topological Polar Surface Area: 68.5
  • Heavy Atom Count: 11
  • 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: 1
  • CACTVS Substructure Key Fingerprint: AAADccBiMABAAAAAAAAAAAAAAAAAAAAAAAAwAAAAAAAAAAABAAAAGAQQQAAADACAWAAyAYAAAAKAAiBCAHBCABAgAAAIiBgAAIgIICKAERCAIAAggAAIiAcAgAAOEAAAAAAAAAAgAAAAAAAAAAAAAAAAAA==
11. Question & Answer
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