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4,4'-Thiobis(2-methyl-6-tert-butylphenol)

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Name

4,4'-Thiobis(2-methyl-6-tert-butylphenol)

EINECS 202-522-6
CAS No. 96-66-2 Density 1.119 g/cm3
PSA 65.76000 LogP 6.46080
Solubility N/A Melting Point 127 °C
Formula C22H30O2S Boiling Point 488 °C at 760 mmHg
Molecular Weight 358.545 Flash Point 236.635 °C
Transport Information N/A Appearance N/A
Safety 26-36/37/39 Risk Codes 36/37/38
Molecular Structure Molecular Structure of 96-66-2 (4,4'-Thiobis(2-methyl-6-tert-butylphenol)) Hazard Symbols IrritantXi
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;

Article Data 49

4,4'-Thiobis(2-methyl-6-tert-butylphenol) Consensus Reports

Reported in EPA TSCA Inventory.

4,4'-Thiobis(2-methyl-6-tert-butylphenol) 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.

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