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77214-82-5

Basic Information
CAS No.: 77214-82-5
Name: Iron(III) p-toluenesulfonate
Molecular Structure:
Molecular Structure of 77214-82-5 (Iron(III) p-toluenesulfonate)
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: IrritantXi
Risk Codes: 41
Safety: 24-26-39
PSA: 196.74000
LogP: 5.93720
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  • Iron(III) p-toluenesulfonate CAS No.77214-82-5

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  • Iron(III) p-toluenesulfonate cas  77214-82-5

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    Iron(III) p-toluenesulfonate cas 77214-82-5

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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