N-Cyclohexyl-2-benzothiazolesulfenamide structure

3D Mol Similar

N-Cyclohexyl-2-benzothiazolesulfenamide

: Iupac Name：N-(1,3-benzothiazol-2-ylsulfanyl)cyclohexanamine; CAS No.: 95-33-0; Molecular Weight：264.405; Modify Date.: 2023-02-13 17:52; Introduction: N-Cyelohexyl-2-benzothiazylsulfenamide is a rubberaccelerator chemical. The most frequent occupationalcategories are metal industry, homemakers, healthservices and laboratories, and building industries. View more+

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1. Names and Identifiers

: 1.1 Name; N-Cyclohexyl-2-benzothiazolesulfenamide; 1.2 Synonyms; 2-BENZOTHIAZOLESULFENAMIDE, N-CYCLOHEXYL 2-Benzothiazolesulfenamide, N-cyclohexyl- CBS CBS, N-Cyclohexyl-2-benzothiazolesulfenamide CYCLOHEXYL-2-BENZOTHIAZOLESULPHENAMIDE EINECS 202-411-2 MFCD00022872 N-(1,3-Benzothiazol-2-ylsulfanyl)cyclohexanamine N-CYCLOHEXYL-2-BENZOTHIAZOLE SULPHENAMIDE N-CYCLOHEXYL-2-BENZOTHIAZYLSULPHENAMIDE N-Cyclohexyl-2-benzthiazolsulphenamide N-Cyclohexylbenzo[d]thiazole-2-sulfonaMide N-Cyclohexylbenzothiazol-2-sulfenamid N-CYCLOHEXYLBENZOTHIAZOLESULFENAMIDE SULPHENAMIDETS; View all

1.3 CAS No.: 95-33-0

1.4 CID: 7232

1.5 EINECS(EC#): 202-411-2

1.6 Molecular Formula: C13H16N2S2 (isomer)

1.7 Inchi: InChI=1S/C13H16N2S2/c1-2-6-10(7-3-1)15-17-13-14-11-8-4-5-9-12(11)16-13/h4-5,8-10,15H,1-3,6-7H2

1.8 InChIkey: DEQZTKGFXNUBJL-UHFFFAOYSA-N

1.9 Canonical Smiles: C1CCC(CC1)NSC2=NC3=CC=CC=C3S2

1.10 Isomers Smiles: C1CCC(CC1)NSC2=NC3=CC=CC=C3S2

2. Properties

2.1 Density: 1.31~1.34

2.1 Melting point: 93-100℃

2.1 Boiling point: 410.4 °C at 760 mmHg

2.1 Refractive index: 1.665

2.1 Flash Point: 202 °C

2.1 Precise Quality: 264.07500

2.1 PSA: 78.46000

2.1 logP: 4.61660

2.1 Appearance: DryPowder; OtherSolid; PelletsLargeCrystals

2.2 Color/Form: CREAM-COLORED POWDER

2.3 Contact Allergens: A rubber accelerator chemical. The most frequent occupational categories are metal industry, homemakers health services and laboratories, and the building industry.

2.4 pKa: 0.59±0.10(Predicted)

2.5 Water Solubility: INSOL IN WATER; SOL IN BENZENE

2.6 StorageTemp: Keep in dark place,Sealed in dry,Room Temperature

3. Use and Manufacturing

3.1 GHS Classification: Signal: Warning
GHS Hazard Statements
H317: May cause an allergic skin reaction [Warning Sensitization, Skin]
H400: Very toxic to aquatic life [Warning Hazardous to the aquatic environment, acute hazard]
H410: Very toxic to aquatic life with long lasting effects [Warning Hazardous to the aquatic environment, long-term hazard]

Precautionary Statement Codes
P261, P272, P273, P280, P302+P352, P321, P333+P313, P363, P391, and P501

3.2 Methods of Manufacturing: It is derived from the reaction of accelerator M (2-thiol benzothiazole) with cyclohexylamine. The accelerator M is mixed with the cyclohexylamine aqueous solution, and sodium hypochlorite is added dropwise under stirring to obtain a crude product. The solid material is separated, washed with water to neutrality, and dried below 75°C to obtain a finished product. Raw material consumption (kg/t) accelerator M (95%) 745 cyclohexylamine (95%) 500

4. Safety and Handling

4.1 Hazard Codes: N,Xn

4.1 Risk Statements: R36/37/38

4.1 Safety Statements: 26-36/37/39-61-60-37-24

4.1 Packing Group: III

4.1 Hazard Class: 9

4.1 Hazard Declaration: H317

4.1 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.

4.2 RIDADR: 3077

4.2 Safety Profile: A poison by intravenous route. Questionable carcinogen with experimental tumorigenic data. An experimental teratogen. Experimental reproductive effects. When heated to decomposition it emits toxic fumes of SOx and NOx. N-Cyclohexyl-2-benzothiazolesulfenamide Preparation Products And Raw materials Preparation Products Raw materials

4.3 Caution Statement: P261, P272, P273, P280, P302+P352, P321, P333+P313, P363, P391, P501

4.3 RTECS: DL6250000

4.3 Report: Reported in EPA TSCA Inventory.

4.4 Safety: Safety Information of N-Cyclohexyl-2-benzothiazolesulfenamide (CAS NO. 95-33-0):
Hazard Codes: Xi?,N?
Risk Statements: 36/37/38-50/53-43
R36/37/38:Irritating to eyes, respiratory system and skin
R50/53:Very toxic to aquatic organisms, may cause long-term adverse effects in the aquatic environment
R43:May cause sensitization by skin contact
Safety Statements: 26-36/37/39-61-60-37-24
S26: In case of contact with eyes, rinse immediately with plenty of water and seek medical advice
S36/37/39:Wear suitable protective clothing, gloves and eye/face protection
S61:Avoid release to the environment. Refer to special instructions / safety data sheets
S60:This material and its container must be disposed of as hazardous waste
S37:Wear suitable gloves
S24:Avoid contact with skin
RIDADR: 3077
RTECS: DL6250000
HazardClass: 9
PackingGroup: III
A poison by intravenous route. Questionable carcinogen with experimental tumorigenic data. An experimental teratogen. Experimental reproductive effects. When heated to decomposition it emits toxic fumes of SO_x and NO_x.; View all

4.5 Specification: ? N-Cyclohexyl-2-benzothiazolesulfenamide?with cas registry number of 95-33-0 is also called?2-(Cyclohexylaminothio)benzothiazole ; 2-Benzenethiazolesulfenamide, N-cyclohexyl- ; 2-Benzothiazolesulfenamide, N-cyclohexyl- ; N-Cyclohexyl-2-benzothiazylsulfenamide ; N-Cyclohexylbenzothiazole-2-sulphenamide ; AI3-16782 ; Accelerator CZ ; Accicure HBS ; Benzothiazyl-2-cyclohexylsulfenamide ; CBS ; CCRIS 4910 ; Conac A ; Conac H ; Conac S ; Curax ; Cyclohexyl benzothiazolesulfenamide ; Delac S ; Durax ;?Ekagom CBS ; HSDB 2868 ; N-Cyclohexyl-2-benzothiazylsulfenamide ; N-Cyclohexylbenzothiazole-2-sulphenamide ; NSC 4809 ; Nocceler CZ ; Pennac CBS ; Rhodifax 16 ; Royal CBTS ; Sanceler CM-PO ; Santocure ; Santocure Pellets ; Santocure Powder ; Santocure vulcanization accelerator ; Soxinol CZ ; Sulfenamide TS ; Sulfenax ; Sulfenax CB ; Sulfenax CB 30 ; Sulfenax CB/K ; Sulfenax TsB ; Thiohexam ; Vulcafor CBS ; Vulcafor HBS ; Vulkacit C ; Vulkacit CZ ; Vulkacit CZ/C ; Vulkacit CZ/K ; Vulkacite CZ .; View all

4.6 Toxicity: LD50 oral in rat: 5300mg/kg

5. MSDS

2.Hazard identification

2.1 Classification of the substance or mixture

Skin sensitization, Category 1

Hazardous to the aquatic environment, short-term (Acute) - Category Acute 1

Hazardous to the aquatic environment, long-term (Chronic) - Category Chronic 1

2.2 GHS label elements, including precautionary statements

Pictogram(s)
Signal word	Warning
Hazard statement(s)	H317 May cause an allergic skin reaction H410 Very toxic to aquatic life with long lasting effects
Precautionary statement(s)
Prevention	P261 Avoid breathing dust/fume/gas/mist/vapours/spray. P272 Contaminated work clothing should not be allowed out of the workplace. P280 Wear protective gloves/protective clothing/eye protection/face protection. P273 Avoid release to the environment.
Response	P302+P352 IF ON SKIN: Wash with plenty of water/... P333+P313 If skin irritation or rash occurs: Get medical advice/attention. P321 Specific treatment (see ... on this label). P362+P364 Take off contaminated clothing and wash it before reuse. P391 Collect spillage.
Storage	none
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 : 400 MHz in CDCl3

IR : KBr disc

IR : nujol mull

Mass

7. Synthesis Route

95-33-0Total: 11 Synthesis Route

108-94-1 282 Suppliers

95-33-0 247 Suppliers

Literatures:
Journal of Organic Chemistry, , vol. 26, p. 3436 - 3445
Yield: ~%

149-30-4 481 Suppliers

95-33-0 247 Suppliers

Literatures:
Journal of Organic Chemistry, , vol. 26, p. 3436 - 3445
Yield: ~%

108-91-8 234 Suppliers

95-33-0 247 Suppliers

Literatures:
Journal of Organic Chemistry, , vol. 14, p. 935,939, 943
Yield: ~%

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8. Other Information

8.0 Description: N-Cyelohexyl-2-benzothiazylsulfenamide is a rubber accelerator chemical. The most frequent occupational categories are metal industry, homemakers, health services and laboratories, and building industries.

8.1 Uses: N-Cyclohexylbenzo[d]thiazole-2-sulfonamide is useful for the production of sulfur-modified chloroprene rubber.

8.2 Synthesis Reference(s): The Journal of Organic Chemistry, 43, p. 3223, 1978 DOI: 10.1021/jo00410a025

8.3 Contact allergens: A rubber accelerator chemical. The most frequent occupational categories are metal industry, homemakers health services and laboratories, and the building industry.

8.4 Safety Profile: A poison by intravenous route. Questionable carcinogen with experimental tumorigenic data. An experimental teratogen. Experimental reproductive effects. When heated to decomposition it emits toxic fumes of SOx and NOx.

8.5 Disposal Methods: 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.

8.6 Special Reports: Scansetti G; Ergonomics and Health in Modern Offices. Grandjean E (ed), Taylor & Francis (1984). Toxic agents emitted from office machines and materials.

8.7 Human Toxicity Excerpts: CLINICAL AND MORPHOLOGICAL CHARACTERISTICS OF OCCUPATIONAL DERMATOSES CAUSED BY SULFENAMIDE C.|SUMMARY TOXICITY STATEMENT: ACUTE...MODERATE VIA ORAL ROUTE. MODERATE= MAY CAUSE REVERSIBLE OR IRREVERSIBLE CHANGES TO EXPOSED TISSUE, NOT PERMANENT INJURY OR DEATH; CAN CAUSE CONSIDERABLE DISCOMFORT.

8.8 Mesh Entry Terms: N-cyclohexyl-2-benzothiazolesulfenamide

8.9 Production: 10,000,000 - 50,000,000 lb|(1972) 4.00X10+9 GRAMS|(1975) 1.15X10+9 GRAMS

8.10 Consumption Patterns: ESSENTIALLY 100% AS RUBBER ACCELERATOR

8.11 Manufacturing Info: Recycling|2-Benzothiazolesulfenamide, N-cyclohexyl-: ACTIVE

9. Computational chemical data

Molecular Weight: 264.405g/mol
Molecular Formula: C₁₃H₁₆N₂S₂
Compound Is Canonicalized: True
XLogP3-AA: 4.4
Exact Mass: 264.07549087
Monoisotopic Mass: 264.07549087
Complexity: 244
Rotatable Bond Count: 3
Hydrogen Bond Donor Count: 1
Hydrogen Bond Acceptor Count: 4
Topological Polar Surface Area: 78.5
Heavy Atom Count: 17
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: AAADceBzAABgAAAAAAAAAAAAAAAAAWAAAAAwYAAAAAAAAFgB8AAAHAQQQAAACCjBVgQwwbJIEAikASRiRACD8aBhCjhImLwwZJgIIKLgkZGEIAhgkABIyAcQAAAAAAAAAAAAAQAAAAAAAAACAAAAAAAAAA==

10. Question & Answer

What is the use and preparation of accelerator cz? Feb 16 2020
Background and overview[1] With the development of the rubber industry, the research and production of vulcanization accelerators have attracted more and more attention. Vulcanization accelerator play..

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