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| CAS No.: | 61617-00-3 |
|---|---|
| Name: | VANOX ZMTI |
| Molecular Structure: | |
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| Formula: | C16H14N4S2Zn |
| Molecular Weight: | 391.83 |
| Synonyms: | 2H-Benzimidazole-2-thione, 1,3-dihydro-4(or 5)-methyl-, zinc salt (2:1);Vulkanox ZMB 2;Vanox ZMTI;1,3-Dihydro-4(or 5)-methyl-2H-benzimidazole-2-thione, zinc salt;Zinc 2-mercaptotoluimidazole;Methyl-2-mercaptobenzimidazole, zinc salt;Nocrac MMBZ;4(5)-Methyl-2-mercaptobenzimidazole, zinc salt; |
| EINECS: | 262-872-0 |
| Density: | 0.238[at 20℃] |
| Solubility: | 32mg/L at 20℃ |
| PSA: | 107.96000 |
| LogP: | 4.85290 |
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Specification
The Zinc methyl mercaptobenzimidazole, with the CAS registry number of 61617-00-3, is also known as Zinc 2-mercaptotoluimidazole. It belongs to the product category of Organic-metal Salt. Its EINECS registry number is 262-872-0. This chemical's molecular formula is C16H14N4S2Zn and molecular weight is 391.83. What's more, its IUPAC name is Zinc 4-methyl-1H-benzimidazole-2-thiolate.
Physical properties about Zinc methyl mercaptobenzimidazole are: (1)#H bond acceptors: 4; (2)#H bond donors: 4; (3)#Freely Rotating Bonds: 0; (4)Polar Surface Area: 88.24 Å2; (5)Rotatable Bond Count: 0; (6)Tautomer Count: 3; (7)Exact Mass: 389.995134; (8)MonoIsotopic Mass: 389.995134; (9)Topological Polar Surface Area: 59.4; (10)Heavy Atom Count: 23; (11)Formal Charge: 0; (12)Complexity: 151; (13)Isotope Atom Count: 0; (14)Defined Atom StereoCenter Count: 0; (15)Undefined Atom StereoCenter Count: 0; (16)Defined Bond StereoCenter Count: 0; (17)Undefined Bond StereoCenter Count: 0; (18)Covalently-Bonded Unit Count: 3.
You can still convert the following datas into molecular structure:
(1) SMILES: [Zn+2].Cc1cccc2NC(=S)[N-]c12.Cc1cccc2[N-]C(=S)Nc12
(2) InChI: InChI=1/2C8H8N2S.Zn/c2*1-5-3-2-4-6-7(5)10-8(11)9-6;/h2*2-4H,1H3,(H2,9,10,11);/q;;+2/p-2
(3) InChIKey: GHPJYLIEFFVDGR-NUQVWONBAW
The toxicity data is as follows:
| Organism | Test Type | Route | Reported Dose (Normalized Dose) | Effect | Source |
|---|---|---|---|---|---|
| rat | LD50 | oral | 390mg/kg (390mg/kg) | BEHAVIORAL: SOMNOLENCE (GENERAL DEPRESSED ACTIVITY) | International Journal of Toxicology. Vol. 16(Suppl, |