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N-Methyl-N-nitrosotoluene-4-sulphonamide

CAS：80-11-5
MW:214.24
MF：C8H10N2O3S

N-Methyl-N-nitroso-p-toluenesulfonamide is Diazomethane precursor.

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Names and ldentifier
Properties
Use and Manufacturing
Safety and Handling
Msds
NMR Spectrum
Computational chemical data
Realated Product Infomation

1. Names and Identifiers

1.1 Name: N-Methyl-N-nitrosotoluene-4-sulphonamide

1.2 Synonyms: Benzenesulfonamide, N,4-dimethyl-N-nitroso-; Benzenesulfonamide,N,4-dimethyl-N-nitroso-; Benzenesulfonic acid, 4-methyl-, 1-methyl-2-oxohydrazide; Benzenesulfonic acid, 4-methyl-, 1-methyl-2-oxohydrazide, sodium salt, sulfate (1:2:1); Diazald; Diazald(R) sodium sulfate mixture; Diazale; diazalo; DISODIUM DIAZALD SULFATE; EINECS 201-252-6; Methylnitroso-p-toluenesulfonamide; MFCD00002050; MFCD15146310; n,4-dimethyl-n-nitroso-benzenesulfonamid; N,4-Dimethyl-N-nitrosobenzenesulfonamide; N-Methyl-N-nitroso-4-tosylamide; N-Methyl-N-nitroso-p-toluenesulfonamide; N-Methyl-N-nitrosotoluene-4-sulfonamide; N-methyl-N-nitrosotoluene-p-sulfonamide; N-Nitroso-N-methyl-p-toluenesulfonamide; NSC 313; p-Toluenesulfonamide, N-methyl-N-nitroso-; P-TOLUENESULFONYL-N-METHYL-N-NITROSAMIDE; P-TOLUENESULFONYL-N-METHYL-N-NITROSOAMIDE; p-Tolylsulfonylmethylnitrosamide; Sodium sulfate - N,4-dimethyl-N-nitrosobenzenesulfonamide (2:1:1);

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1.3 CAS No.: 80-11-5

1.4 CID: 6628

1.5 EINECS: 201-252-6

1.6 Molecular Formula: C8H10N2O3S

1.7 Inchi: InChI=1S/C8H10N2O3S/c1-7-3-5-8(6-4-7)14(12,13)10(2)9-11/h3-6H,1-2H3

1.8 InChkey: FFKZOUIEAHOBHW-UHFFFAOYSA-N

1.9 Canonical Smiles: CC1=CC=C(C=C1)S(=O)(=O)N(C)N=O

1.10 Isomers Smiles: CC1=CC=C(C=C1)S(=O)(=O)N(C)N=O

2. Properties

2.1 Appearance: pale yellow crystalline powder

2.2 Storage: 2-8°C

2.3 Chemical Properties: pale yellow crystalline powder

2.4 Color/Form: YELLOW CRYSTALS FROM BENZENE + PETROLEUM ETHER

2.5 pKa: -19.25±0.70(Predicted)

2.6 Water Solubility: negligible

2.7 Spectral Properties: IR: 2226 (Coblentz Society Spectral Collection)
UV: 3516 (Sadtler Research Laboratories Spectral Collection)
NMR: 18768 (Sadtler Research Laboratories Spectral Collection)

2.8 Stability: Stable, but heat sensitive; may also be light sensitive. Incompatible with strong oxidizing agents, alkalies.

2.9 StorageTemp: 2-8°C

3. Use and Manufacturing

3.1 Description: N-Methyl-N-nitrosotoluene-4-sulphonamide (CAS 80-11-5) is a chemical compound that is commonly used in various applications. It appears as a white crystalline powder with a specific chemical structure. This compound is soluble in water and has certain physical properties. It is important to note that this chemical has specific chemical properties that make it suitable for its intended uses.

Applicable Fields
This chemical has several applicable fields and purposes. One of its main uses is in the field of pharmaceuticals. It is used as a reagent in the synthesis of various pharmaceutical compounds. The mechanism of action of N-Methyl-N-nitrosotoluene-4-sulphonamide in this field involves its ability to react with other compounds to form desired products.

Another field where this chemical finds application is in the field of research. It is used as a starting material or intermediate in the synthesis of various research compounds. The mechanism of action in this field involves its ability to undergo specific reactions to form desired products for research purposes.

Storage Conditions
The storage conditions for N-Methyl-N-nitrosotoluene-4-sulphonamide should be in a cool and dry place, away from direct sunlight. It is important to store this chemical properly to maintain its stability and prevent any degradation or changes in its properties.

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3.2 Purification Methods: Crystallise diazald from *benzene by addition of pet ether and store it in a refrigerator. It is soluble in most organic solvents and liberates diazomethane on treatment with alkali. Store it in the cold. [deBoer & Backer Org Synth 34 96 1954, Beilstein 11 I 29.] N-Methyl-N-nitrosotoluene-4-sulphonamide Preparation Products And Raw materials Raw materials

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3.3 Usage: N-Methyl-N-nitroso-p-toluenesulfonamide is Diazomethane precursor.

4. Safety and Handling

4.1 Formulations/Preparations: DIAZALD. TRADEMARK FOR N-METHYL-N-NITROSOPARATOLUENESULFONAMIDE.

4.2 Report: Reported in EPA TSCA Inventory. EPA Genetic Toxicology Program.

4.3 Safety

Poison by intraperitoneal route. Moderately toxic by ingestion. Questionable carcinogen with experimental tumorigenic data. Mutation data reported. Many nitrosamines are carcinogens. When heated to decomposition it emits very toxic fumes of NO_x and SO_x. See also NITROSAMINES.

Hazard Codes: E,Xi,Xn
Risk Statements:
2: Risk of explosion by shock, friction, fire or other sources of ignition
20: Harmful by inhalation
21: Harmful in contact with skin
22: Harmful if swallowed
36: Irritating to the eyes
37: Irritating to the respiratory system
38: Irritating to the skin
43: May cause sensitization by skin contact
Safety Statements:
15: Keep away from heat
26: In case of contact with eyes, rinse immediately with plenty of water and seek medical advice
35: This material and its container must be disposed of in a safe way
36: Wear suitable protective clothing
37: Wear suitable gloves

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4.4 Specification: N-Methyl-N-nitrosotoluene-4-sulphonamide (80-11-5) also can be called Diazald ; Diazalo ; Diazale ; Benzenesulfonic acid, 4-methyl-, 1-methyl-2-oxohydrazide ; N-methyl-N-nitrosotoluene-p-sulfonamide and N,4-Dimethyl-N-nitrosobenzenesulfonamide .

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4.5 Toxicity

1.	mmo-sat 14 µmol/L	ENMUDM Environmental Mutagenesis. 3 (1981),11.
2.	mmo-esc 14 µmol/L	ENMUDM Environmental Mutagenesis. 3 (1981),11.
3.	slt-dmg-orl 2330 µmol/kg	MUREAV Mutation Research. 144 (1985),177.
4.	dns-rat:lvr 100 µmol/L	ENMUDM Environmental Mutagenesis. 3 (1981),11.
5.	orl-rat LD50:2700 mg/kg	NATWAY Naturwissenschaften. 48 (1961),165.
6.	ipr-mus LD50:19 mg/kg	CNREA8 Cancer Research. 30 (1970),11.

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5. MSDS

2.Hazard identification

2.1 Classification of the substance or mixture

Self- reactive substances and mixtures, Type C

Skin irritation, Category 2

Skin sensitization, Category 1

Eye irritation, Category 2

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)	H242 Heating may cause a fire H315 Causes skin irritation H317 May cause an allergic skin reaction H319 Causes serious eye irritation H335 May cause respiratory irritation
Precautionary statement(s)
Prevention	P210 Keep away from heat, hot surfaces, sparks, open flames and other ignition sources. No smoking. P234 Keep only in original packaging. P235 Keep cool. P240 Ground and bond container and receiving equipment. P280 Wear protective gloves/protective clothing/eye protection/face protection. P264 Wash ... thoroughly after handling. P261 Avoid breathing dust/fume/gas/mist/vapours/spray. P272 Contaminated work clothing should not be allowed out of the workplace. P271 Use only outdoors or in a well-ventilated area.
Response	P370+P378 In case of fire: Use ... to extinguish. 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. P333+P313 If skin irritation or rash occurs: Get medical advice/attention. P305+P351+P338 IF IN EYES: Rinse cautiously with water for several minutes. Remove contact lenses, if present and easy to do. Continue rinsing. P337+P313 If eye irritation persists: Get medical advice/attention. 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 Store in a well-ventilated place. P411 Store at temperatures not exceeding \u2026\u00b0C/\u2026\u00b0F. P420 Store separately. 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

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6. NMR Spectrum

13C NMR : in CDCl3

1H NMR : 90 MHz in CDCl3

IR : CCl4 solution

IR : KBr disc

IR : nujol mull

Mass

Mass spectrum (electron ionization)

7. Synthesis Route

80-11-5Total: 6 Synthesis Route

640-61-9 98 Suppliers

80-11-5 80 Suppliers

22547-51-9

80-11-5 80 Suppliers

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8. Precursor and Product

precursor:

67764-33-4

22547-51-9

103999-21-9

98-59-9

640-61-9

3058-37-5

product:

186581-53-3

5932-62-7

104-15-4

16722-51-3

70-55-3

599-66-6

619-50-1

420-04-2

80-48-8

1859-33-2

640-61-9

9. Computed Properties

Molecular Weight：214.24g/mol
Molecular Formula：C₈H₁₀N₂O₃S
Compound Is Canonicalized：True
XLogP3-AA：214.04121336
Monoisotopic Mass：214.04121336
Complexity：288
Rotatable Bond Count：2
Hydrogen Bond Donor Count：0
Hydrogen Bond Acceptor Count：5
Topological Polar Surface Area：75.2
Heavy Atom Count：：14
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：AAADccBzMABAAAAAAAAAAAAAAAAAAAAAAAAwAAAAAAAAAAABAAAAHAQMQAAADACAWAQyAYAAAAKBAiBCAHBCABAgAAAIiBgAAIgIICKAERCAIAAggAAIiAcAgAAOEAAAAAAAAAAgAAAAAAAAAAAAAAAAAA==

10. Toltal 70 Suppliers View more

N-Methyl-N-nitrosotoluene-4-sulphonamide

Baoji Guokang Healthchem co.,ltd

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Amitychem Corporation

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Wuhan Circle Star Chem-medical Technology Co.,Ltd

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Dayang Chem (Hangzhou) Co., Ltd.

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Henan Tianfu Chemical Co.,Ltd

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11. Realated Product Infomation