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155-04-4

Basic Information
CAS No.: 155-04-4
Name: Zinc 2-mercaptobenzothiazole
Article Data: 5
Molecular Structure:
Molecular Structure of 155-04-4 (Zinc 2-mercaptobenzothiazole)
Formula: 2(C7H4NS2).Zn
Molecular Weight: 397.885
Synonyms: 2(3H)-Benzothiazolethione,zinc salt (8CI,9CI);Benzothiazole, 2-mercapto-, zinc salt (6CI);2-Mercaptobenzothiazole zinc salt;Bis(benzothiazole-2-thiolato)zinc;Hermat Zn-MBT;MZ;Nocceler MZ;OXAF;Pennac ZT;Perkacit ZMBT;Sanceler MZ;Soxinol MZ;
EINECS: 205-840-3
Density: 1.7 g/cm3(Temp: 25 °C)
Melting Point: 88°C
Boiling Point: 281.3 °C at 760 mmHg
Flash Point: 123.9 °C
Solubility: 20.6mg/L at 20℃
Appearance: Off-white to pale yellow powder
PSA: 132.86000
LogP: 5.70290
Synthetic route
149-30-4

2-Mercaptobenzothiazole

7733-02-0

zinc(II) sulfate

155-04-4

2-mercaptobenzothiazole thiazole zinc

Conditions
ConditionsYield
In water Milling; Green chemistry;99.5%
149-30-4

2-thioxo-3H-1,3-benzothiazole

5970-45-6

zinc(II) acetate dihydrate

155-04-4

2-mercaptobenzothiazole thiazole zinc

Conditions
ConditionsYield
In ethanol addn. of Zn-compound to hot soln. of ligand with stirring;; filtration of ppt.; washed (EtOH); dried (vacuum, 80°C);85%
557-34-6

zinc diacetate

149-30-4

2-Mercaptobenzothiazole

155-04-4

2-mercaptobenzothiazole thiazole zinc

Conditions
ConditionsYield
In ethanol mixing the soln. of Zn(CH3CO2)2 and 2-mercaptobenzothiazole with stirring, 30 min cooling in ice water bath, filtration; collection of the precipitate, washing (de-ionized water), vac. drying at 60 °C overnight;
149-30-4

2-Mercaptobenzothiazole

155-04-4

2-mercaptobenzothiazole thiazole zinc

Conditions
ConditionsYield
With carbon dioxide; ammonia; potassium hydroxide; zinc(II) oxide In water at 50 - 100℃; pH=8.57 - 10.67; Product distribution / selectivity;
155-04-4

2-mercaptobenzothiazole thiazole zinc

152272-24-7

2,2'-bipyridine bis(benzothiazole-2-thionato)zinc(II)

Conditions
ConditionsYield
With (C5H4N)2 In chloroform; N,N-dimethyl-formamide addn. of ligand in CHCl3/DMF to suspn. fo Zn-compound in CHCl3 at room temp.; stirred for 2 h;; filtration; filtrate allowed to stand at room temp. for 5 d; pptn.; vacuum filtration; washing (acetone); elem. anal.;85%
155-04-4

2-mercaptobenzothiazole thiazole zinc

154155-38-1, 14740-86-4

zinc(II)(benzothiazole-2-thiolate)2(pyridine)2

Conditions
ConditionsYield
With pyridine In pyridine slow addn. of Zn-compound to dry pyridine at room temp. with stirring;; filtration; filtrate allowed to stand for 1 week at room temp.; pptn.; filtration; crystals dried (N2-stream); elem. anal.;80%
66-71-7

1,10-Phenanthroline

155-04-4

2-mercaptobenzothiazole thiazole zinc

zinc(II)(benzothiazole-2-thiolate)2(1,10-phenanthroline)

Conditions
ConditionsYield
In chloroform; N,N-dimethyl-formamide addn. of ligand in CHCl3/DMF to suspn. fo Zn-compound in CHCl3 at room temp.; stirred for 12 h at 60°C;; filtration; filtrate allowed to stand at room temp. for 2 weeks; pptn.; vacuum filtration; elem. anal.;70%
615-20-3

2-chlorobenzo[d][1,3]thiazole

155-04-4

2-mercaptobenzothiazole thiazole zinc

4074-77-5

2,2'-thiobis(benzothiazole)

Conditions
ConditionsYield
In chlorobenzene Heating;
2407-11-6

2-chloro-6-nitrobenzothiazole

155-04-4

2-mercaptobenzothiazole thiazole zinc

91960-67-7

6-nitro-2,2'-sulfanediyl-bis-benzothiazole

Conditions
ConditionsYield
In benzene Heating;
105-39-5

chloroacetic acid ethyl ester

155-04-4

2-mercaptobenzothiazole thiazole zinc

24044-88-0

ethyl 2-(benzo[d]thiazol-2-ylthio)acetate

Conditions
ConditionsYield
In chlorobenzene for 8h; Heating;
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Consensus Reports

Reported in EPA TSCA Inventory. Zinc compounds are on the Community Right-To-Know List.

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 Å2 ; (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,