3D Mol Similar

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+

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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; View all

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; View all

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 NO_x and SO_x.
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,

View all

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

View all

6. NMR Spectrum

13C NMR : DMSO-d6

1H NMR : 90 MHz in DMSO-d6

IR : KBr disc

Mass

Mass spectrum (electron ionization)

UV/Visible spectrum

7. Synthesis Route

70-55-3Total: 399 Synthesis Route

98-59-9 191 Suppliers

70-55-3 270 Suppliers

Literatures:
Gioiello, Antimo; Rosatelli, Emiliano; Teofrasti, Michela; Filipponi, Paolo; Pellicciari, Roberto ACS Combinatorial Science, 2013 , vol. 15, # 5 p. 235 - 239
Yield: ~97%

80-39-7 79 Suppliers

70-55-3 270 Suppliers

Literatures:
Katohgi, Masashi; Togo, Hideo Tetrahedron, 2001 , vol. 57, # 35 p. 7481 - 7486
Yield: ~50%

68-34-8 13 Suppliers

70-55-3 270 Suppliers

Literatures:
Journal fuer Praktische Chemie (Leipzig), , vol. <2>51, p. 438
Yield: null

View all

8. Precursor and Product

precursor:

649-15-0

110-83-8

127-65-1

473-34-7

68-34-8

536-57-2

91-01-0

75-84-3

80-11-5

144-86-5

851-06-9

80-39-7

824-79-3

941-55-9

103-19-5

608-27-5

106-38-7

64-77-7

937-12-2

98-59-9

106-45-6

View all

product :

4104-47-6

62456-75-1

6171-02-4

455-16-3

5446-77-5

941-55-9

103-19-5

72358-83-9

3695-00-9

2651-15-2

6170-96-3

127-65-1

473-34-7

3240-35-5

536-57-2

6363-87-7

138-41-0

5287-13-8

96563-15-4

24702-30-5

1576-37-0

18922-56-0

7080-50-4

106-45-6

1694-06-0

View all

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

What is the best packaging for p-Toluenesulfonamide? Mar 20 2023
Many laboratories or businesses may need p-Toluenesulfonamide, but the quantity required is not high enough to be customized by large factories. In such cases, purchasing from online platforms is a co..
What is p-Toluenesulfonamide and its Applications? Mar 15 2022
p-Toluenesulfonamide, also known as TSH, is commonly used as a brightener in nickel plating. It improves the structure of the coating by adsorption on the electrode, providing a certain degree of surf..
What is p-Toluenesulfonamide used for and how should it be handled? Dec 06 2020
p-Toluenesulfonamide, also known as 4-methylbenzenesulfonamide, is a white crystalline substance used in the synthesis of chloramine-T, sulfonamide chloramphenicol, fluorescent dyes, plasticizers, syn..

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