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Home> Encyclopedia >Agrochemical Intermediates>Rubber Auxiliary Agents>Organic Intermediate
Zinc 2-mercaptobenzothiazole structure
Zinc 2-mercaptobenzothiazole structure

Zinc 2-mercaptobenzothiazole

Iupac Name:zinc;1,3-benzothiazole-2-thiolate
CAS No.: 155-04-4
Molecular Weight:231.6
Modify Date.: 2022-11-05 05:05
Introduction: The zinc salt of 2-thiol benzothiazole has the characteristics of fast vulcanization acceleration, low vulcanization flatness and no early vulcanization during mixing. It is widely used in the rubber processing industry and is an indispensable high-efficiency rubber for natural rubber and synthetic rubber. Vulcanization accelerator. View more+
1. Names and Identifiers
1.1 Name
Zinc 2-mercaptobenzothiazole
1.2 Synonyms

2(3H)-Benzothiazolethione, zinc salt (2:1) 2(3H)-Benzothiazolethione,zincsalt 2-benzothiazolethiol, zinc salt (2:1) 2-benzothiazolethiol,zincsalt(2:1) 2-benzothiazolethiolzincsalt 2-Mercaptobenzothiazole Zinc Salt 3H-Benzothiazol-2-thion,Zink-Salz 3H-benzothiazole-2-thione,zinc-salt accelerator(zmbt) bantex EINECS 205-840-3 MFCD00072234 oxaf pennaczt tispersemb-58 usafgy-7 vulkacitzm zenite ZETAX zinc 2-mercaptobenzthiazolate Zinc bis(1,3-benzothiazole-2-thiolate) Zinc MBT ZMBT znmb

1.3 CAS No.
155-04-4
1.4 CID
25200224
1.5 EINECS(EC#)
205-840-3
1.6 Molecular Formula
C7H4NS2Zn+ (isomer)
1.7 Inchi
InChI=1S/C7H5NS2.Zn/c9-7-8-5-3-1-2-4-6(5)10-7;/h1-4H,(H,8,9);/q;+2/p-1
1.8 InChkey
JLKZUNOWPPEBPX-UHFFFAOYSA-M
1.9 Canonical Smiles
C1=CC=C2C(=C1)N=C(S2)[S-].[Zn+2]
1.10 Isomers Smiles
C1=CC=C2C(=C1)N=C(S2)[S-].[Zn+2]
2. Properties
2.1 Density
1.7 g/cm3(Temp: 25 °C)
2.1 Melting point
300 C
2.1 Boiling point
281.3 °C at 760 mmHg
2.1 Flash Point
281.3 °C at 760 mmHg
2.1 Precise Quality
229.907658
2.1 PSA
132.86000
2.1 logP
5.70290
2.1 Appearance
Off-white to pale yellow powder
2.2 Color/Form
PALE, YELLOW MONOCLINIC NEEDLES OR LEAFLETS
YELLOWISH POWDER
NEEDLES FROM ALC OR DILUTE METHANOL
Yellowish to tan crystalline powder
2.3 Contact Allergens
Such mercaptobenzothiazole hydrosoluble salts are used as antioxidants and biocides in cutting fluids and greases, paints, or glues.
2.4 Water Solubility
Insoluble (Soluble in NaOH) AUTOIGNITION
2.5 Spectral Properties
MAX ABSORPTION (METHANOL): 235 NM (LOG E= 4.12); 282 NM SHOULDER (LOG E= 3.34); 320 NM (LOG E= 4.43); SADTLER REF NUMBER: 11493 (IR, PRISM); 8139 (IR, GRATING)
Intense mass spectral peaks: 167 m/z (100%), 69 m/z (33%), 45 m/z (23%), 63 m/z (20%)
IR: 6034 (Coblentz Society Spectral Collection)
UV: 390 (Sadtler Research Laboratories Spectral Collection)
NMR: 10149 (Sadtler Research Laboratories Spectral Collection)
MASS: 1092 (Atlas of Mass Spectral Data, John Wiley & Sons, New York)
3. Use and Manufacturing
3.1 Usage
Accelerator for latex, powder coating, fungicide.
4. Safety and Handling
4.1 Risk Statements
S22-S24/25
4.1 Exposure Standards and Regulations
2-Mercaptobenzothiazole solution. Opthalmic and topical dosage form new animal drugs not subject to certification. Specifications and conditions of use provided for dogs.
4.2 Octanol/Water Partition Coefficient
log Kow = 2.41
4.3 Other Preventative Measures
SRP: The scientific literature for the use of contact lenses in industry is conflicting. The benefit or detrimental effects of wearing contact lenses depend not only upon the substance, but also on factors including the form of the substance, characteristics and duration of the exposure, the uses of other eye protection equipment, and the hygiene of the lenses. However, there may be individual substances whose irritating or corrosive properties are such that the wearing of contact lenses would be harmful to the eye. In those specific cases, contact lenses should not be worn. In any event, the usual eye protection equipment should be worn even when contact lenses are in place.
4.4 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.
The recommended disposal method is burial in a landfill. Incineration is not recommended unless provision can be made to insure that sulfur and nitrogen oxides will not be emitted to the atmosphere.
4.5 RIDADR
20kgs
4.5 Safety Profile
Poison by intraperitoneal route.Moderately toxic by ingestion and subcutaneous routes.Questionable carcinogen with experimental carcinogenicdata. When heated to decomposition it emits very toxicfumes of SOx, NOx, and ZnO. Zinc 2-mercaptobenzothiazoleSupplier
4.6 Formulations/Preparations
GRADES: TECHNICAL; 97%
Nuodex 84 contains the sodium salt for use in water base adhesives, paper sizings. Niacides are mixtures with carbamate fungicides for control of apple scab and rust.
4.7 RTECS
DL7000000
4.7 Protective Equipment and Clothing
2-MERCAPTOBENZOTHIAZOLE ... IS REPORTED TO BE VERY IRRITATING TO EYES.
4.8 Reactivities and Incompatibilities
DANGEROUS ... ON CONTACT WITH ACID OR ACID FUMES, EMITS HIGHLY TOXIC FUMES OF OXIDES OF SULFUR AND OXIDES OF NITROGEN.
4.9 Report

The Bis(2-benzothiazolylthio)zinc ,?with cas registry number of 155-04-4, has?other registry numbers including 12564-44-2, 16529-10-5, and 96380-91-5. It belongs to categories of Industrial/Fine Chemicals; Organic-metal salt. Its IUPAC name is called?zinc 1,3-benzothiazole-2-thiolate . Its systematic name is called zinc bis(1,3-benzothiazole-2-thiolate)?. This chemical can be used as rubber accelerator and fungicide.

Physical properties about this chemical are:?(1) ACD/LogP: 2.41 ; (2) # of Rule of 5 Violations: 0 ; (3) ACD/LogD (pH 5.5): 1.01; (4) ACD/LogD (pH 7.4): -0.09 ; (5) ACD/BCF (pH 5.5): 1.58 ; (6) ACD/BCF (pH 7.4): 1 ; (7) ACD/KOC (pH 5.5): 19.26 ; (8) ACD/KOC (pH 7.4): 1.53 ; (9) #H bond acceptors: 1 ; (10) #H bond donors: 0 ; (11) #Freely Rotating Bonds: 0 ; (12) Polar Surface Area: 79.93??2 ; (13) Flash Point: 123.9 °C ; (14) Enthalpy of Vaporization: 49.92 kJ/mol ; (15) Boiling Point: 281.3 °C at 760 mmHg ; (16) Vapour Pressure: 0.00611 mmHg at 25°C.

When you are using this chemical, please be cautious about it as the following:
Poison by intraperitoneal route. Moderately toxic by ingestion and subcutaneous routes. Questionable carcinogen with experimental carcinogenic data. When heated to decomposition it emits very toxic fumes of SOx, NOx, and ZnO.

You can still convert the following datas into molecular structure:
(1)SMILES:[Zn+2].[S-]c1nc2ccccc2s1.[S-]c1nc2ccccc2s1;
(2)InChI:InChI=1/2C7H5NS2.Zn/c2*9-7-8-5-3-1-2-4-6(5)10-7;/h2*1-4H,(H,8,9);/q;;+2/p-2;
(3)InChIKey:PGNWIWKMXVDXHP-NUQVWONBAX

The toxicity data is as follows:

Organism Test Type Route Reported Dose (Normalized Dose) Effect Source
mouse LD50 intraperitoneal 200mg/kg (200mg/kg) ? National Technical Information Service. Vol. AD277-689,
rat LD50 oral 540mg/kg (540mg/kg) ? Vanderbilt, R.T., Co., Technical Data Sheet. Vol. 09DEC1976,

4.10 Skin, Eye, and Respiratory Irritations
2-MERCAPTOBENZOTHIAZOLE ... IS REPORTED TO BE VERY IRRITATING TO EYES.
4.11 Specification

The Bis(2-benzothiazolylthio)zinc ,?with cas registry number of 155-04-4, has?other registry numbers including 12564-44-2, 16529-10-5, and 96380-91-5. It belongs to categories of Industrial/Fine Chemicals; Organic-metal salt. Its IUPAC name is called?zinc 1,3-benzothiazole-2-thiolate . Its systematic name is called zinc bis(1,3-benzothiazole-2-thiolate)?. This chemical can be used as rubber accelerator and fungicide.

Physical properties about this chemical are:?(1) ACD/LogP: 2.41 ; (2) # of Rule of 5 Violations: 0 ; (3) ACD/LogD (pH 5.5): 1.01; (4) ACD/LogD (pH 7.4): -0.09 ; (5) ACD/BCF (pH 5.5): 1.58 ; (6) ACD/BCF (pH 7.4): 1 ; (7) ACD/KOC (pH 5.5): 19.26 ; (8) ACD/KOC (pH 7.4): 1.53 ; (9) #H bond acceptors: 1 ; (10) #H bond donors: 0 ; (11) #Freely Rotating Bonds: 0 ; (12) Polar Surface Area: 79.93??2 ; (13) Flash Point: 123.9 °C ; (14) Enthalpy of Vaporization: 49.92 kJ/mol ; (15) Boiling Point: 281.3 °C at 760 mmHg ; (16) Vapour Pressure: 0.00611 mmHg at 25°C.

When you are using this chemical, please be cautious about it as the following:
Poison by intraperitoneal route. Moderately toxic by ingestion and subcutaneous routes. Questionable carcinogen with experimental carcinogenic data. When heated to decomposition it emits very toxic fumes of SOx, NOx, and ZnO.

You can still convert the following datas into molecular structure:
(1)SMILES:[Zn+2].[S-]c1nc2ccccc2s1.[S-]c1nc2ccccc2s1;
(2)InChI:InChI=1/2C7H5NS2.Zn/c2*9-7-8-5-3-1-2-4-6(5)10-7;/h2*1-4H,(H,8,9);/q;;+2/p-2;
(3)InChIKey:PGNWIWKMXVDXHP-NUQVWONBAX

The toxicity data is as follows:

Organism Test Type Route Reported Dose (Normalized Dose) Effect Source
mouse LD50 intraperitoneal 200mg/kg (200mg/kg) ? National Technical Information Service. Vol. AD277-689,
rat LD50 oral 540mg/kg (540mg/kg) ? Vanderbilt, R.T., Co., Technical Data Sheet. Vol. 09DEC1976,

4.12 Toxicity
LD50 oral in rat: 540mg/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

6. Other Information
6.0 Uses
Accelerator for latex, powder coating, fungicide.
6.1 Uses
Zinc 2-Mercaptobenzothiazole is an additive which is used in flooring material to allow excellent hardening at low temperatures.
6.2 Contact allergens
Such mercaptobenzothiazole hydrosoluble salts are used as antioxidants and biocides in cutting fluids and greases, paints, or glues.
6.3 Safety Profile
Poison by intraperitoneal route.Moderately toxic by ingestion and subcutaneous routes.Questionable carcinogen with experimental carcinogenicdata. When heated to decomposition it emits very toxicfumes of SOx, NOx, and ZnO.
7. Computational chemical data
  • Molecular Weight: 231.6g/mol
  • Molecular Formula: C7H4NS2Zn+
  • Compound Is Canonicalized: True
  • XLogP3-AA: null
  • Exact Mass: 229.907658
  • Monoisotopic Mass: 229.907658
  • Complexity: 129
  • Rotatable Bond Count: 0
  • Hydrogen Bond Donor Count: 0
  • Hydrogen Bond Acceptor Count: 3
  • Topological Polar Surface Area: 42.1
  • 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: 2
  • CACTVS Substructure Key Fingerprint: AAADcYBiAABgAAACAAAAAAAAAAAAAWAAAAAwAAAAAAAAAFgB8AAAHAQAAAAACAiBVgAwwbIIEAikASRiRACD8aBhCjhImDwwZJgIIKLgkZGEIAhggABIyAcQAAAAAAAAAAAAAQAAAAAAAAACAAAAAAAAAA==
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