CAS No.991-84-4,2,4-Bis(octylthio)-6-(4-hydroxy-3,5-di-tert-butylanilino)-1,3,5-triazine Suppliers

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Basic Information

Molecular Structure:
CAS No.:	991-84-4
Name:	2,4-Bis(octylthio)-6-(4-hydroxy-3,5-di-tert-butylanilino)-1,3,5-triazine
Article Data:	49

Formula:	C₃₃H₅₆N₄OS₂
Molecular Weight:	588.966
Synonyms:	Phenol,4-[[4,6-bis(octylthio)-s-triazin-2-yl]amino]-2,6-di-tert-butyl- (7CI,8CI);1-(3,5-Di-tert-butyl-4-hydroxyanilino)-3,5-bis(octylthio)-s-triazine;2,4-Bis(n-octylthio)-6-(3,5-di-tert-butyl-4-hydroxyphenylamino)-s-triazine;2,4-Bis(octylthio)-6-(3,5-di-tert-butyl-4-hydroxyanilino)-s-triazine;2,6-Di-tert-butyl-4-[4,6-bis(octylthio)-1,3,5-triazin-2-ylamino]phenol;2-(4-Hydroxy-3,5-di-tert-butylanilino)-4,6-bis(octylthio)-s-triazine;6-(3,5-di-tert-Butyl-4-hydroxyanilino)-2,4-bis(n-octylthio)-s-triazine;6-(4-Hydroxy-3,5-di-tert-butylanilino)-2,4-bis(octylthio)-1,3,5-triazine;6-(4-Hydroxy-3,5-di-tert-butylanilino)-2,4-bis(octylthio)-s-triazine;Irganox565;Irganox RA 565;NSC 328455;
EINECS:	213-590-1
Density:	1.07 g/cm³
Melting Point:	92-95 °C
Boiling Point:	670.7 °C at 760 mmHg
Flash Point:	359.4 °C
PSA:	121.53000
LogP:	10.89400

Synthetic route

: 950-58-3
2,6-di-tert-butyl-4-aminophenol

: 978-66-5
2,4-dioctylthiol-6-chloro-1,3,5-triazine

: 991-84-4
2,6-di-tert-butyl-4-(4,6-bis(octylthio)-1,3,5-triazin-2-ylamino)phenol

Conditions

Conditions	Yield
In toluene at 60℃; for 5h; Time;	42.0 g

: 128-39-2
2,6-di-tert-butylphenol

: 991-84-4
2,6-di-tert-butyl-4-(4,6-bis(octylthio)-1,3,5-triazin-2-ylamino)phenol

Conditions

Conditions	Yield
Multi-step reaction with 3 steps 1: acetic anhydride; sodium nitrite / methanol; water / 0.5 h / 15 - 30 °C 2: sodium hydroxide; sodium dithionite / water / 1 h / 30 - 65 °C / Inert atmosphere 3: toluene / 5 h / 60 °C View Scheme

: 111-88-6
Octanethiol

: 991-84-4
2,6-di-tert-butyl-4-(4,6-bis(octylthio)-1,3,5-triazin-2-ylamino)phenol

Conditions

Conditions	Yield
Multi-step reaction with 2 steps 1: tetrabutylammomium bromide / toluene / Inert atmosphere 2: toluene / 5 h / 60 °C View Scheme

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Specification

The IUPAC name of 2,4-Bis(octylthio)-6-(4-hydroxy-3,5-di-tert-butylanilino)-1,3,5-triazine is 4-[[4,6-bis(octylsulfanyl)-1,3,5-triazin-2-yl]amino]-2,6-ditert-butylphenol. With the CAS registry number 991-84-4, it is also named as Phenol, 4-((4,6-bis(octylthio)-1,3,5-triazin-2-yl)amino)-2,6-bis(1,1-dimethylethyl)-. The other registry number is 140232-83-3 and the product's category is Organics.

The other characteristics of 2,4-Bis(octylthio)-6-(4-hydroxy-3,5-di-tert-butylanilino)-1,3,5-triazine can be summarized as: (1)ACD/LogP: 12.68; (2)# of Rule of 5 Violations: 2; (3)ACD/LogD (pH 5.5): 12.68; (4)ACD/LogD (pH 7.4): 12.68; (5)#H bond acceptors: 5; (6)#H bond donors: 2; (7)#Freely Rotating Bonds: 20; (8)Polar Surface Area: 101.74 Å²; (9)Index of Refraction: 1.558; (10)Molar Refractivity: 177.19 cm³; (11)Molar Volume: 548.9 cm³; (12)Polarizability: 70.24×10^-24 cm³; (13)Surface Tension: 49.9 dyne/cm; (14)Enthalpy of Vaporization: 102.1 kJ/mol; (15)Vapour Pressure: 1.33E-18 mmHg at 25°C; (16)Rotatable Bond Count: 20; (17)Tautomer Count: 8; (18)Exact Mass: 588.389554; (19)MonoIsotopic Mass: 588.389554; (20)Topological Polar Surface Area: 122; (21)Heavy Atom Count: 40; (22)Complexity: 603.

People can use the following data to convert to the molecule structure.
1. SMILES:S(c1nc(nc(SCCCCCCCC)n1)Nc2cc(c(O)c(c2)C(C)(C)C)C(C)(C)C)CCCCCCCC
2. InChI:InChI=1/C33H56N4OS2/c1-9-11-13-15-17-19-21-39-30-35-29(36-31(37-30)40-22-20-18-16-14-12-10-2)34-25-23-26(32(3,4)5)28(38)27(24-25)33(6,7)8/h23-24,38H,9-22H2,1-8H3,(H,34,35,36,37)
3. InChIKey:QRLSTWVLSWCGBT-UHFFFAOYAA