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| CAS No.: | 5418-63-3 |
|---|---|
| Name: | 1,2,3,3-Tetramethyl-3H-indolium iodide |
| Molecular Structure: | |
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| Formula: | C12H16N.I |
| Molecular Weight: | 301.17 |
| Synonyms: | 1,2,3,3-Tetramethyl-3H-indoliumiodide (6CI,7CI);3H-Indolium, 1,2,3,3-tetramethyl-, iodide (8CI,9CI);1,2,3,3-Tetramethylindoliumiodide;2,3,3-Trimethyl-3H-indole methiodide; |
| EINECS: | 226-526-2 |
| Melting Point: | 258 °C (dec.)(lit.) |
| Hazard Symbols: |
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| Risk Codes: | R22;R36/37/38 |
| Safety: | S26;S36 |
| PSA: | 3.01000 |
| LogP: | -0.32470 |
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Specification
The 1,2,3,3-Tetramethyl-3H-indolium iodide with the cas number 5418-63-3 is also called 3H-Indolium,1,2,3,3-tetramethyl-, iodide (1:1). The IUPAC name is 1,2,3,3-tetramethylindol-1-ium iodide. Its EINECS registry number is 226-526-2. This chemical belongs to the following product categories: (1)Stains and Dyes; (2)Stains&Dyes, A to; (3)T-U-V.
Properties Computed from Structure: (1)H-Bond Donor: 0; (2)H-Bond Acceptor: 1; (3)Rotatable Bond Count: 0; (4)Exact Mass: 301.032743; (5)MonoIsotopic Mass: 301.032743; (6)Topological Polar Surface Area: 3; (7)Heavy Atom Count: 14; (8)Formal Charge: 0; (9)Complexity: 250; (10)Isotope Atom Count: 0; (11)Defined Atom StereoCenter Count: 0; (12)Undefined Atom StereoCenter Count: 0; (13)Defined Bond StereoCenter Count: 0; (14)Undefined Bond StereoCenter Count: 0; (15)Covalently-Bonded Unit Count: 2.
Preparation: This chemical can be prepared by the reaction of 2,3,3-trimethyl-3H-indole and iodomethane. This reaction needs reagent CHCl3 at temperature of 80 ℃. The reaction time is 21 hours. The yield is 75%.
Uses: This chemical can react with 2-methoxy-benzaldehyde diethylacetal to product C20H22NO1+*I1-. This reaction needs solvent pyridine at temperature of 80 ℃. The reaction time is 3.5 hours. The yield is 67%.
While using this chemical, you should be very cautious. This chemical is harmful if swallowed. It is not only irritating to skin, but also irritating to eyes and respiratory system. Therefore, you should take the following instructions. Firstly, you should wear suitable protective clothing. Then in case of contact with eyes, you should rinse immediately with plenty of water and seek medical advice.
You can still convert the following datas into molecular structure:
(1)SMILES: [I-].[N+]=2(c1ccccc1C(C=2C)(C)C)C
(2)InChI: InChI=1/C12H16N.HI/c1-9-12(2,3)10-7-5-6-8-11(10)13(9)4;/h5-8H,1-4H3;1H/q+1;/p-1
(3)InChIKey: HCYIOKVZAATOEW-REWHXWOFAD
The toxicity data is as follows:
| Organism | Test Type | Route | Reported Dose (Normalized Dose) | Effect | Source |
|---|---|---|---|---|---|
| rat | LD50 | oral | 707mg/kg (707mg/kg) | BEHAVIORAL: TREMOR BEHAVIORAL: MUSCLE WEAKNESS BEHAVIORAL: ATAXIA | National Technical Information Service. Vol. OTS0556239, |