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4,4'-Thiobis(6-tert-butyl-m-cresol)
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Name

4,4'-Thiobis(6-tert-butyl-m-cresol)

 EINECS 202-525-2
CAS No. 96-69-5 Density 1.11 g/cm3
PSA 65.76000 LogP 6.46080
Solubility <0.01 g/100 mL at 18 °C in water Melting Point 160-165 °C
Formula C22H30O2S Boiling Point 475.6 °C at 760 mmHg
Molecular Weight 358.545 Flash Point 230.7 °C
Transport Information N/A Appearance White or light gray to tan powder
Safety 37/39-26 Risk Codes 36/37/38
Molecular Structure Molecular Structure of 96-69-5 (4,4'-Thiobis(6-tert-butyl-m-cresol)) Hazard Symbols IrritantXi
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;

 

4,4'-Thiobis(6-tert-butyl-m-cresol) Synthetic route

88-60-8

2-tert-Butyl-5-methylphenol

96-69-5

Santonox R

Conditions
ConditionsYield
With hexane; sulfur dichloride
96-69-5

Santonox R

31710-39-1

2,2'-Di-tert-butyl-5,5'-dimethyl-4,4'-sulfinyl-di-phenol

Conditions
ConditionsYield
With C28H12Br4N12OV(4+)*4CBr3(1-); dihydrogen peroxide In water; acetonitrile at 20℃; for 3h; chemoselective reaction;63%
96-69-5

Santonox R

110-53-2

1-Bromopentane

bis(5-(tert-butyl)-2-methyl-4-(pentyloxy)phenyl)sulfane

Conditions
ConditionsYield
With potassium carbonate In N,N-dimethyl-formamide at 90℃;60.5%
96-69-5

Santonox R

bis-allylnickel chloride

79060-88-1

sodium tetrakis[(3,5-di-trifluoromethyl)phenyl]borate

1220750-96-8

[Ni(4,4'-thio-bis(6-tert-butyl-m-cresol))2(η3-allyl)](B(3,5-(CF3)2C6H3)4)

Conditions
ConditionsYield
In diethyl ether under inert atm.; using Schlenk technique; Et2O soln. of 4,4'-thio-bis(6-tert-butyl)-m-cresol and NaB((CF3)2C6H3)4 added to stirred soln. of Ni complex in Et2O at -60°C; after 2 h cooling bath removed, stirredat room temp. overnight; solvent evapd. under vac., residue extd. with CH2Cl2; soln. filtered, concd.; crystd. twice from CH2Cl2-hexane; elem. anal.;60%
96-69-5

Santonox R

126840-21-9

<(2)H11>Pentyl bromide

bis(5-(tert-butyl)-2-methyl-4-(pentyl-d22-oxy)phenyl)sulfane

Conditions
ConditionsYield
With potassium carbonate In N,N-dimethyl-formamide at 85℃;59.1%
96-69-5

Santonox R

sodium thiomethoxide (NaSMe)

sodium thiomethoxide (NaSMe)

350-30-1

3-chloro-4-fluoronitrobenzene

77146-55-5

2-chloro-1-(methylsulfanyl)-4-nitrobenzene

Conditions
ConditionsYield
In N,N-dimethyl-formamide; pentane49%
In N,N-dimethyl-formamide; pentane49%
96-69-5

Santonox R

400-74-8

2-Fluoro-5-nitrobenzotrifluoride

5188-07-8

sodium thiomethoxide

60789-49-3

1-(methylsulfanyl)-4-nitro-2-(trifluoromethyl)benzene

Conditions
ConditionsYield
In N,N-dimethyl-formamide15%
In N,N-dimethyl-formamide15%
123-75-1

pyrrolidine

96-69-5

Santonox R

50-00-0

formaldehyd

124514-35-8

bis-(5-tert-butyl-4-hydroxy-2-methyl-3-pyrrolidinomethyl-phenyl)-sulfide

Conditions
ConditionsYield
With ethanol
110-89-4

piperidine

96-69-5

Santonox R

50-00-0

formaldehyd

124120-10-1

bis-(5-tert-butyl-4-hydroxy-2-methyl-3-piperidinomethyl-phenyl)-sulfide

Conditions
ConditionsYield
With ethanol
96-69-5

Santonox R

80-15-9

Cumene hydroperoxide

31710-39-1

2,2'-Di-tert-butyl-5,5'-dimethyl-4,4'-sulfinyl-di-phenol

Conditions
ConditionsYield
With benzene

4,4'-Thiobis(6-tert-butyl-m-cresol) Consensus Reports

Reported in EPA TSCA Inventory.

4,4'-Thiobis(6-tert-butyl-m-cresol) Standards and Recommendations

OSHA PEL: TWA Total Dust: 10 mg/m3; Respirable Fraction: 5 mg/m3
ACGIH TLV: TWA 10 mg/m3; Not Classifiable as a Human Carcinogen
NIOSH REL: (4,4′-Thiobis(6-t-butyl-m-cresol), Dust): TWA 10 mg/m3; air: TWA 5 mg/m3

4,4'-Thiobis(6-tert-butyl-m-cresol) 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.

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