Zinc 2-mercaptobenzothiazole 155-04-4 wiki

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 SO_x, NO_x, 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,

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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 SO_x, NO_x, 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,

View all

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

View all

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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Time: 2022/11/25

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High Purity CAS 155-04-4 Zinc 2-mercaptobenzothiazole