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| CAS No.: | 77214-82-5 |
|---|---|
| Name: | Iron(III) p-toluenesulfonate |
| Molecular Structure: | |
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| Formula: | C21H21FeO9S3 |
| Molecular Weight: | 569.43 |
| Synonyms: | Benzenesulfonicacid, 4-methyl-, iron(3+) salt (9CI);Baytron C;Baytron C-B 40;Baytron C-B 40High Fe;Baytron C-B 50;Baytron C-E;Ferrictosylate;Iron tris(4-toluenesulfonate);Iron(3+) tosylate;Iron(III) tris(toluenesulfonate);p-Toluenesulfonic acid ferric salt; |
| EINECS: | 420-960-8 |
| Density: | 1.52 at 20℃ |
| Hazard Symbols: |
 Xi
|
| Risk Codes: | 41 |
| Safety: | 24-26-39 |
| PSA: | 196.74000 |
| LogP: | 5.93720 |
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Specification
The Iron(III) p-toluenesulfonate, with the CAS registry number 77214-82-5, is also known as Tris(toluenesulfonate)iron(III). It belongs to the product category of Thiophen. Its EINECS registry number is 420-960-8. This chemical's molecular formula is C21H21FeO9S3 and molecular weight is 569.426. What's more, its IUPAC name is Iron(3+); 4-methylbenzenesulfonate.
Physical properties about Iron(III) p-toluenesulfonate are: (1)ACD/LogP: 0.93; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): -2.57; (4)ACD/LogD (pH 7.4): -2.57; (5)ACD/BCF (pH 5.5): 1; (6)ACD/BCF (pH 7.4): 1; (7)ACD/KOC (pH 5.5): 1; (8)ACD/KOC (pH 7.4): 1; (9)#H bond acceptors: 3; (10)#H bond donors: 1; (11)#Freely Rotating Bonds: 1; (12)Polar Surface Area: 62.75 Å2.
When you are dealing with this chemical, you should be very careful. This chemical can risk of serious damage to eyes. Therefore, you should wear eye/face protection and avoid contacting with skin. And if in case of contacting with eyes, you should rise immediately with plenty of water and seek medical advice.
You can still convert the following datas into molecular structure:
(1) SMILES: [Fe+3].O=S([O-])(=O)c1ccc(cc1)C.[O-]S(=O)(=O)c1ccc(cc1)C.[O-]S(=O)(=O)c1ccc(cc1)C
(2) InChI: InChI=1/3C7H8O3S.Fe/c3*1-6-2-4-7(5-3-6)11(8,9)10;/h3*2-5H,1H3,(H,8,9,10);/q;;;+3/p-3
(3) InChIKey: FYMCOOOLDFPFPN-DFZHHIFOAN
The toxicity data is as follows:
| Organism | Test Type | Route | Reported Dose (Normalized Dose) | Effect | Source |
|---|---|---|---|---|---|
| rat | LDLo | oral | 1500mg/kg (1500mg/kg) | BEHAVIORAL: SOMNOLENCE (GENERAL DEPRESSED ACTIVITY) GASTROINTESTINAL: CHANGES IN STRUCTURE OR FUNCTION OF SALIVARY GLANDS SKIN AND APPENDAGES (SKIN): HAIR: OTHER | Acute Toxicity Data. Journal of the American College of Toxicology, Part B. Vol. 15 |