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Phenol,4,4'-thiobis[2-(1,1-dimethylethyl)-5-methyl- (96-69-5)

Identification
Name:Phenol,4,4'-thiobis[2-(1,1-dimethylethyl)-5-methyl-
Synonyms:m-Cresol,4,4'-thiobis[6-tert-butyl- (8CI);1,1'-Thiobis(2-methyl-4-hydroxy-5-tert-butyl)benzene;2,2'-Di-tert-butyl-5,5'-dimethyl-4,4'-thiodiphenol;4,4'-Thiobis(6-t-butyl-m-cresol);4,4'-Thiobis[2-tert-butyl-5-methylphenol];4,4'-Thiobis[6-tert-butyl-3-methylphenol];4,4'-Thiobis[6-tert-butyl-m-cresol];Antage Crystal;Antigene WX-R;Antioxidant AO;Antioxidant TMB 6;Bis(2-methyl-4-hydroxy-5-tert-butylphenyl) sulfide;Bis(3-tert-butyl-4-hydroxy-6-methylphenyl)sulfide;Bis(5-tert-butyl-4-hydroxy-2-methylphenyl) sulfide;Disperse MB 61;Durad AX16;Irganox 415;Keminox 236T;Lowinox 44S36;Lowinox TBM 6;Lowinox TBM 6P;N300;Nocrac 300;Nonflex BPS;Nonflex BPS-R;Santonox;Santonox BM;Santonox TBMC;Sumilizer WX;Sumilizer WX-R;Thioalkofen BM;Thioalkofen BM 4;Thioalkofen MBCh;Ultranox 236;Yoshinox SR;ZBX 1R;
CAS:96-69-5
EINECS: 202-525-2
Molecular Formula: C22H30O2S
Molecular Weight: 358.54
InChI: InChI=1/C22H30O2S/c1-13-9-17(23)15(21(3,4)5)11-19(13)25-20-12-16(22(6,7)8)18(24)10-14(20)2/h9-12,23-24H,1-8H3
Molecular Structure: (C22H30O2S) m-Cresol,4,4'-thiobis[6-tert-butyl- (8CI);1,1'-Thiobis(2-methyl-4-hydroxy-5-tert-butyl)benzene;2,2'-...
Properties
Density:1.06~1.12g/cm3
Stability:Stable under normal temperatures and pressures.
Refractive index:1.594
Water Solubility:<0.01 g/100 mL at 18 ºC
Solubility:<0.01 g/100 mL at 18 ºC
Appearance:white powder
Specification:

The Santonox , with cas registry number of 96-69-5, has other registry numbers including (1) 126340-60-1 ; (2) 12671-70-4 ; (3) 188253-47-6 ; (4) 381726-02-9 ; (5) 52012-53-0 ; (6) 60318-32-3 ; (7) 76996-60-6. Its EINECS registry number is 202-525-2. This chemical is a kind of Industrial/Fine Chemicals; Organics. Its IUPAC name is called 2-tert-butyl-4-(5-tert-butyl-4-hydroxy-2-methylphenyl)sulfanyl-5-methylphenol . And its systematic name is called 4,4'-sulfanediylbis(2-tert-butyl-5-methylphenol) . Besides this, it has its own superlist names including 4,4'-Thiobis(6-tert-butyl-m-cresol) ; Phenol, 4,4'-thiobis(2-(1,1-dimethylethyl)-5-methyl- ; m-Cresol, 4,4'-thiobis(6-tert-butyl- .

Physical properties about this chemical are: (1) ACD/LogP: 7.63 ; (2) # of Rule of 5 Violations: 1 ; (3) ACD/LogD (pH 5.5): 7.63 ; (4) ACD/LogD (pH 7.4): 7.63 ; (5) ACD/BCF (pH 5.5): 373211.25 ; (6) ACD/BCF (pH 7.4): 373051.88 ; (7) ACD/KOC (pH 5.5): 338826.84 ; (8) ACD/KOC (pH 7.4): 338682.16 ; (9) #H bond acceptors: 2 ; (10) #H bond donors: 2 ; (11) #Freely Rotating Bonds: 6 ; (12) Index of Refraction: 1.594 ; (13) Molar Refractivity: 108.82 cm3 ; (14) Molar Volume: 320.3 cm3 ; (15) Surface Tension: 48.7 dyne/cm ; (16) Density: 1.11 g/cm3 ; (17) Flash Point: 230.7 °C ; (18) Enthalpy of Vaporization: 76.74 kJ/mol ; (19) Boiling Point: 475.6 °C at 760 mmHg ; (20) Vapour Pressure: 1.14E-09 mmHg at 25°C.

This chemical is used as non polluting antioxidants. It is mainly used for PE packaging film and white and light rubber latex products. It can also be used for latex products, ABS resin, etc.

When you are using this chemical, please be cautious about it as the following:
Poison by intraperitoneal route and probably by ingestion and inhalation. Mutation data reported. When heated to decomposition it emits highly toxic fumes of SOx. When you are using it, wear suitable gloves and eye/face protection. If contact with eyes accidently, rinse immediately with plenty of water and seek medical advice.

You can still convert the following datas into molecular structure:
(1)SMILES:S(c1c(cc(O)c(c1)C(C)(C)C)C)c2cc(c(O)cc2C)C(C)(C)C;
(2)InChI:InChI=1/C22H30O2S/c1-13-9-17(23)15(21(3,4)5)11-19(13)25-20-12-16(22(6,7)8)18(24)10-14(20)2/h9-12,23-24H,1-8H3;
(3)InChIKey:HXIQYSLFEXIOAV-UHFFFAOYAJ

The toxicity data is as follows:

Organism Test Type Route Reported Dose (Normalized Dose) Effect Source
mouse LD50 intraperitoneal 50mg/kg (50mg/kg)   National Technical Information Service. Vol. AD277-689,
rabbit LD50 oral 3200mg/kg (3200mg/kg)   International Polymer Science and Technology. Vol. 3, Pg. 93, 1976.
rat LD50 oral 2345mg/kg (2345mg/kg)   International Polymer Science and Technology. Vol. 3, Pg. 93, 1976.

Report:

Reported in EPA TSCA Inventory.

HS Code: 29309070
Storage Temperature: Do not store in direct sunlight. Store in a tightly closed container. Store in a cool, dry, well-ventilated area away from incompatible substances.
Color: LIGHT GREY POWDER
FINE WHITE CRYSTALS
Light gray to tan powder.
Safety Data
Hazard Symbols Xi:Irritant
 

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