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| CAS No.: | 96-66-2 |
|---|---|
| Name: | 4,4'-Thiobis(2-methyl-6-tert-butylphenol) |
| Molecular Structure: | |
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| Formula: | C22H30O2S |
| Molecular Weight: | 358.545 |
| Synonyms: | o-Cresol,4,4'-thiobis[6-tert-butyl- (7CI,8CI);2,2'-Di-tert-Butyl-6,6'-dimethyl-4,4'-thiodiphenol;4,4'-Thiobis(2-tert-butyl-6-methylphenol);4,4'-Thiobis(6-tert-butyl-2-methylphenol);4,4'-Thiobis(6-tert-butyl-o-cresol);Antioxidant E 736;4,4'-Thiobis(6-tert-butyl-o-cresol);Ethyl Antioxidant 736;NSC 58409;TB 2; |
| EINECS: | 202-522-6 |
| Density: | 1.119 g/cm3 |
| Melting Point: | 127 °C |
| Boiling Point: | 488 °C at 760 mmHg |
| Flash Point: | 236.635 °C |
| Hazard Symbols: |
 Xi
|
| Risk Codes: | 36/37/38 |
| Safety: | 26-36/37/39 |
| PSA: | 65.76000 |
| LogP: | 6.46080 |
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- Total:38 Page 1 of 1 1
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Consensus Reports
Reported in EPA TSCA Inventory.
Specification
The 4,4'-Thiobis(2-methyl-6-tert-butylphenol), with the CAS registry number 96-66-2, is also known as 4,4'-Thiobis(6-tert-butyl-o-cresol). It belongs to the product category of Organics. Its EINECS number is 202-522-6. This chemical's molecular formula is C22H30O2S and molecular weight is 358.54. What's more, its systematic name is 4,4'-Sulfanediylbis[2-methyl-6-(2-methyl-2-propanyl)phenol].
Physical properties of 4,4'-Thiobis(2-methyl-6-tert-butylphenol) are: (1)ACD/LogP: 7.719; (2)# of Rule of 5 Violations: 1; (3)ACD/LogD (pH 5.5): 7.72; (4)ACD/LogD (pH 7.4): 7.72; (5)ACD/BCF (pH 5.5): 432725.80; (6)ACD/BCF (pH 7.4): 432618.00; (7)ACD/KOC (pH 5.5): 376680.40; (8)ACD/KOC (pH 7.4): 376586.50; (9)#H bond acceptors: 2; (10)#H bond donors: 2; (11)#Freely Rotating Bonds: 6; (12)Polar Surface Area: 65.76 Å2; (13)Index of Refraction: 1.595; (14)Molar Refractivity: 108.822 cm3; (15)Molar Volume: 320.353 cm3; (16)Polarizability: 43.14×10-24cm3; (17)Surface Tension: 48.72 dyne/cm; (18)Density: 1.119 g/cm3; (19)Flash Point: 236.635 °C; (20)Enthalpy of Vaporization: 78.27 kJ/mol; (21)Boiling Point: 488 °C at 760 mmHg; (22)Vapour Pressure: 0 mmHg at 25°C.
When you are using this chemical, please be cautious about it as the following:
This chemical is irritating to eyes, respiratory system and skin. In case of contact with eyes, you should rinse immediately with plenty of water and seek medical advice. When using it, you need wear suitable protective clothing, gloves and eye/face protection.
You can still convert the following datas into molecular structure:
(1)SMILES: S(c1cc(c(O)c(c1)C)C(C)(C)C)c2cc(c(O)c(c2)C(C)(C)C)C
(2)Std. InChI: InChI=1S/C22H30O2S/c1-13-9-15(11-17(19(13)23)21(3,4)5)25-16-10-14(2)20(24)18(12-16)22(6,7)8/h9-12,23-24H,1-8H3
(3)Std. InChIKey: YFHKLSPMRRWLKI-UHFFFAOYSA-N
The toxicity data is as follows:
| Organism | Test Type | Route | Reported Dose (Normalized Dose) | Effect | Source |
|---|---|---|---|---|---|
| mammal (species unspecified) | LD50 | oral | 6340mg/kg (6340mg/kg) | Rubber Chemistry and Technology. Vol. 45, Pg. 627, 1972. | |
| mouse | LD50 | oral | 3gm/kg (3000mg/kg) | "Prehled Prumyslove Toxikologie; Organicke Latky," Marhold, J., Prague, Czechoslovakia, Avicenum, 1986Vol. -, Pg. 1007, 1986. | |
| rat | LD50 | oral | 6340mg/kg (6340mg/kg) | International Polymer Science and Technology. Vol. 3, Pg. 93, 1976. |