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Antioxidant 168 structure

Antioxidant 168
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1. Names and Identifiers
1.1 Name
Antioxidant 168
1.2 Synonyms
2,4-DI-TERT-BUTYLPHENOL PHOSPHITE (3:1); 250-709-6; 4-di-tert-butylphenyl)phosphite; ANTIOXIDANT 168IRGANOX 168; ANTIOXIDANT168; ANTIOXIDANTS AO-168; Doverphos-S-480; EINECS 250-709-6; IRGAFOS 168; Irgafos 168 Ciba; MFCD00072706; Naugard B-25; Phenol,2,4-bis(1,1-dimethylethyl,phosphite(3:1); Phosphorous acid tri(2,4-di-tert-butylphenyl) ester; Phosphorous Acid Tris(2,4-di-tert-butylphenyl) Ester; Phosphorous acid tris[2,4-bis(tert-butyl)phenyl] ester; Plastic additive 12; tri(2,4-Ditertrabutylphenyl)phosphiteester; Tris(2,4-di-tert-butylphenyl) Phosphite; Tris(2,4-di-tert-butylphenyl)phoshit; Tris(2,4-di-tert-butylphenyloxy)phosphine; Trisditbutylphenylphosphite;
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1.3 CAS No.
31570-04-4
1.4 CID
91601
1.5 EINECS
250-709-6
1.6 Molecular Formula
C42H63O3P
1.7 Inchi
InChI=1S/C42H63O3P/c1-37(2,3)28-19-22-34(31(25-28)40(10,11)12)43-46(44-35-23-20-29(38(4,5)6)26-32(35)41(13,14)15)45-36-24-21-30(39(7,8)9)27-33(36)42(16,17)18/h19-27H,1-18H3
1.8 InChkey
JKIJEFPNVSHHEI-UHFFFAOYSA-N
1.9 Canonical Smiles
CC(C)(C)C1=CC(=C(C=C1)OP(OC2=C(C=C(C=C2)C(C)(C)C)C(C)(C)C)OC3=C(C=C(C=C3)C(C)(C)C)C(C)(C)C)C(C)(C)C
1.10 Isomers Smiles
CC(C)(C)C1=CC(=C(C=C1)OP(OC2=C(C=C(C=C2)C(C)(C)C)C(C)(C)C)OC3=C(C=C(C=C3)C(C)(C)C)C(C)(C)C)C(C)(C)C
2. Properties
2.1 Appearance
white Powder
2.2 Color/Form
white
2.3 Water Solubility
Practically insoluble AUTOIGNITION
3. Use and Manufacturing
3.1 Description

DryPowder; DryPowder, OtherSolid; DryPowder, PelletsLargeCrystals; DryPowder, PelletsLargeCrystals, OtherSolid; OtherSolid; PelletsLargeCrystals


Phenol, 2,4-bis(1,1-dimethylethyl)-, phosphite (3:1) is an alkylbenzene.

3.2 Methods of Manufacturing
(1)First, 11.0 g of 2, 4-di-tert-butylphenol was added to a three-necked flask.a diatomaceous earth-supported pyridine catalyst of 22 mg and a mixed solution of methanol and toluene in 400 mL, and then added to the rotor, and a reflux condenser, The thermometer and the dropping funnel were fixed on a three-necked flask;(2)The three-necked flask containing the reactant in the step (1) was heated under an oil bath condition at a rate of 5 degrees Celsius per ten minutes.Raise the temperature to 40 ° C, Reacting solution;(3)To the reaction liquid of the step (2), 5.57 g of phosphorus trichloride dissolved in 30 mL of toluene was added dropwise to control the dropping rate.After 15 minutes of dropwise addition, continue to heat up to 95 ° C, The reaction was kept for 30 minutes, and the solvent was distilled off under reduced pressure.Recrystallization from n-hexane, That is, the product is obtained.The yield of the final product was 98.3percent.The purity was 98.9percent.(1)First, 11.0 g of 2, 4-di-tert-butylphenol was added to a three-necked flask.a diatomaceous earth-supported pyridine catalyst of 22 mg and a mixed solution of methanol and toluene in 400 mL, and then added to the rotor, and a reflux condenser, The thermometer and the dropping funnel were fixed on a three-necked flask;(2)The three-necked flask containing the reactant in the step (1) was heated under an oil bath condition at a rate of 5 degrees Celsius per ten minutes.Raise the temperature to 40 ° C, Reacting solution;(3)To the reaction liquid of the step (2), 5.57 g of phosphorus trichloride dissolved in 30 mL of toluene was added dropwise to control the dropping rate.After 15 minutes of dropwise addition, continue to heat up to 95 ° C, The reaction was kept for 30 minutes, and the solvent was distilled off under reduced pressure.Recrystallization from n-hexane, That is, the product is obtained.The yield of the final product was 98.3percent.The purity was 98.9percent.
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4. Safety and Handling
4.1 Specification

The?Irgafos 168 , with cas registry number of 31570-04-4, has other registry numbers including?(1)104381-89-7 ; (2)129038-69-3 ; (3)219315-40-9 ; (4)245439-51-4 ; (5)478284-78-5 ; (6)69344-92-9 ; (7)754233-11-9 ; (8)874911-33-8. This chemical belongs to the categories of Additives for Plastic; Organics; Polymer Additives; Polymer Science; Stabilizers. Its IUPAC name and systematic name are the same which is called tris(2,4-ditert-butylphenyl) phosphite . The superlist name about this chemical is?known as?Phenol, 2,4-di-tert-butyl-, phosphite (3:1) .

Physical properties about this chemical are:?(1) ACD/LogP: 17.56 ; (2) # of Rule of 5 Violations: 2 ; (3) ACD/LogD (pH 5.5): 17.56 ; (4) ACD/LogD (pH 7.4): 17.56 ; (5) ACD/BCF (pH 5.5): 1000000 ; (6) ACD/BCF (pH 7.4): 1000000 ; (7) ACD/KOC (pH 5.5): 10000000 ; (8) ACD/KOC (pH 7.4): 10000000 ; (9) #H bond acceptors: 3 ; (10) #H bond donors: 0 ; (11) #Freely Rotating Bonds: 12 ; (12) Polar Surface Area: 41.28??2 ; (13) Flash Point: 394 °C ; (14) Enthalpy of Vaporization: 85.3 kJ/mol ; (15) Boiling Point: 594.2 °C at 760 mmHg ; (16) Vapour Pressure: 1.84E-13 mmHg at 25°C.

You can still convert the following datas into molecular structure:
(1) SMILES:O(P(Oc1ccc(cc1C(C)(C)C)C(C)(C)C)Oc2ccc(cc2C(C)(C)C)C(C)(C)C)c3ccc(cc3C(C)(C)C)C(C)(C)C;
(2) InChI:InChI=1/C42H63O3P/c1-37(2,3)28-19-22-34(31(25-28)40(10,11)12)43-46(44-35-23-20-29(38(4,5)6)26-32(35)41(13,14)15)45-36-24-21-30(39(7,8)9)27-33(36)42(16,17)18/h19-27H,1-18H3;
(3) InChIKey:JKIJEFPNVSHHEI-UHFFFAOYAP

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5. MSDS

2.Hazard identification

2.1 Classification of the substance or mixture

Not classified.

2.2 GHS label elements, including precautionary statements

Pictogram(s) No symbol.
Signal word

No signal word.

Hazard statement(s)

none
Precautionary statement(s)
Prevention

none

Response

none

Storage

none

Disposal

none

2.3 Other hazards which do not result in classification

none

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6. Synthesis Route
31570-04-4Total: 2 Synthesis Route
 
98-54-4
98-54-4 96 Suppliers
 
96-76-4
96-76-4 130 Suppliers
 
31570-04-4
31570-04-4 244 Suppliers
 
4235-89-6
4235-89-6
 
98-54-4
98-54-4 96 Suppliers
 
96-76-4
96-76-4 130 Suppliers
 
31570-04-4
31570-04-4 244 Suppliers
 
4235-89-6
4235-89-6
 
1000027-03-1
1000027-03-1
 
161519-57-9
161519-57-9
7. Precursor and Product
precursor:
98-54-4
98-54-4
96-76-4
96-76-4
product:
617-94-7
617-94-7
95906-11-9
95906-11-9
8. Computed Properties
  • Molecular Weight：646.921581g/mol
  • Molecular Formula：C42H63O3P
  • Compound Is Canonicalized：True
  • Exact Mass：15.5
  • XLogP3-AA：646.45148287
  • Monoisotopic Mass：646.45148287
  • Complexity：823
  • Rotatable Bond Count：12
  • Hydrogen Bond Donor Count：0
  • Hydrogen Bond Acceptor Count：3
  • Topological Polar Surface Area：27.7
  • Heavy Atom Count：：46
  • Defined Atom Stereocenter Count：0
  • Undefined Atom Stereocenter Count：0
  • Defined Bond Stereocenter Count：0
  • Undefined Bond Stereocenter Count：0
  • Isotope Atom Count：0
  • Covalently-Bonded Unit Count：1
  • CACTVS Substructure Key Fingerprint：AAADcfB8MAIAAAAAAAAAAAAAAAAAAAAAAAAwYMAAAAAAAAABUAAAGgAAACAADgSAmAAyBoAAARCAAiBCAAACAAAgIAAIiAAGCIgIJiKAERKAMAAkwBEIiAeAwPAPoAACAAAIAABAAAQAABAAAAAAAAAAAA==
9.Other Information
Mesh Entry Terms
Irgafos 168
Production
10,000,000 - 50,000,000 lb
Manufacturing Info
Adhesive manufacturing|Phenol, 2,4-bis(1,1-dimethylethyl)-, 1,1',1''-phosphite: ACTIVE
10. Toltal 222 Suppliers View more
Factory supply Antioxidant 168 Cas 31570-04-4
Hebei Danyue Import and Export Co., Ltd
 1YR   China
Tel: Update Time:2024/11/15
inquire
High quality Antioxidant 168 CAS 31570-04-4 with low price
Wuhan Fortuna Chemical Co., Ltd.
 1YR   China
Tel: Update Time:2024/08/08
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Tris(2,4-ditert-butylphenyl) phosphite cas 31570-04-4
Hebei Crovell Biotech Co. Ltd
 1YR   China
Tel: Update Time:2024/11/15
inquire
Tris(2.4-ditert-butylphenyl) phosphite
Baoji Guokang Healthchem co.,ltd
 1YR   China
Tel: Update Time:2024/11/15
inquire
Antioxidant 168 31570-04-4 manufacturer/low price/high quality/in stock
Hubei Jiutian Bio-medical Technology Co., Ltd
 1YR   China
Tel: Update Time:2024/09/17
inquire
11. Related Questions
What is Antioxidant 168 and how is it used in polymer materials?Antioxidant 168, also known as Antioxidant 168, is an excellent antioxidant that appears as a white solid powder at room temperature and pressure. It is a low-volatile organic synthetic antioxidant wi..
How Does RIANOX 168 Ensure Polymer Stability and Color Properties?Rianlon, a leading manufacturer of anti-aging additives and application technologies for polymeric materials, offers a range of innovative products. These include antioxidants (RIANOX?), light stabili..
12. Realated Product Infomation
 
1. Names and Identifiers
2. Properties
3. Use and Manufacturing
4. Safety and Handling
5. Msds
6. Synthesis Route
7. Precursor and Product
8. Computational chemical data
9. Other Information
10. Toltal 222 Suppliers
11. Related Questions
12. Realated Product Infomation
 
 
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