Tris(3,5-xylenyl)phosphate

Base Information

• Chemical Name: Tris(3,5-xylenyl)phosphate
• CAS No.: 25653-16-1
• Molecular Formula: C24H27 O4 P
• Molecular Weight: 410.45
• Hs Code.: 2919900090
• European Community (EC) Number: 247-165-7
• NSC Number: 66515
• UNII: F9ZL29261S
• DSSTox Substance ID: DTXSID10274134
• Nikkaji Number: J173.959J
• ChEMBL ID: CHEMBL1603264
• Mol file: 25653-16-1.mol

Synonyms:25653-16-1;tris(3,5-dimethylphenyl) phosphate;TRIS(3,5-XYLENYL)PHOSPHATE;Tris(3,5-xylyl) phosphate;Tri(3,5-xylenyl)phosphate;3,5-Xylenol, phosphate (3:1);Phenol, 3,5-dimethyl-, phosphate (3:1);HSDB 3912;EINECS 247-165-7;NSC 66515;Phosphoric acid, tris(3,5-dimethylphenyl) ester;UNII-F9ZL29261S;Phenol, 3,5-dimethyl-,1,1',1''-phosphate;TRI-3,5-XYLYL PHOSPHATE;F9ZL29261S;NSC-66515;DSSTox_CID_6267;DSSTox_RID_78082;Tris-(3,5-xylyl)phosphate;DSSTox_GSID_26267;3,5-XYLYL PHOSPHATE;CBDivE_000304;SCHEMBL332850;CHEMBL1603264;DTXSID10274134;3, (C8H9O)3PO;TRI-3,5-XYLENYL PHOSPHATE;NSC66515;Tox21_201099;MFCD00344469;NCGC00090799-01;NCGC00090799-02;NCGC00090799-03;NCGC00258651-01;CAS-25155-23-1;LS-185524;TRIS(3,5-XYLENYL)PHOSPHATE [HSDB];3,5-XYLYL PHOSPHATE ((C8H9O)3PO);Phosphoric acid tri(3,5-dimethylphenyl) ester;F15597;Q27277872;PHENOL, 3,5-DIMETHYL-, 1,1',1''-PHOSPHATE

Chemical Property of Tris(3,5-xylenyl)phosphate

Chemical Property:

• Melting Point: 46oC
• Boiling Point: 490.8°Cat760mmHg
• Flash Point: 263.8°C
• PSA: 54.57000
• Density: 1.154g/cm³
• LogP: 7.18190
• XLogP3: 7.2
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 6
• Exact Mass: 410.16469634
• Heavy Atom Count: 29
• Complexity: 461

Purity/Quality:

99% ^*data from raw suppliers

3,5-XylenolPhosphate ^*data from reagent suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Chemical Classes: Other Classes -> Organophosphates, Other
• Canonical SMILES: CC1=CC(=CC(=C1)OP(=O)(OC2=CC(=CC(=C2)C)C)OC3=CC(=CC(=C3)C)C)C
• Uses: 3,5-Xylenol Phosphate (3:1), is an aryl phosphate used as a commercial flame retardant. It can also be used in fireproof OMTI type lubricating oil.

Technology Process of Tris(3,5-xylenyl)phosphate

There total 3 articles about Tris(3,5-xylenyl)phosphate which guide to synthetic route it. The literature collected by LookChem mainly comes from the sharing of users and the free literature resources found by Internet computing technology. We keep the original model of the professional version of literature to make it easier and faster for users to retrieve and use. At the same time, we analyze and calculate the most feasible synthesis route with the highest yield for your reference as below:

synthetic route:

Reference yield: 93.0%

tris(3,5-dimethylphenyl) phosphite (36432-47-0) → tris(3,5-dimethylphenyl) phosphate (25653-16-1)

Guidance literature:

With dihydrogen peroxide; In dimethyl sulfoxide; toluene; at 20 ℃; for 0.5h; Schlenk technique;

DOI:10.1021/acs.orglett.1c01695

Reference yield:

3,5-Dimethylphenol (108-68-9,50356-23-5) → tris(3,5-dimethylphenyl) phosphate (25653-16-1)

Guidance literature:

Multi-step reaction with 2 steps

1: phosphorus; potassium phosphate; diphenyl diselenide / toluene; dimethyl sulfoxide / 4 h / 60 °C / Schlenk technique; Inert atmosphere

2: dihydrogen peroxide / toluene; dimethyl sulfoxide / 0.5 h / 20 °C / Schlenk technique

With potassium phosphate; diphenyl diselenide; phosphorus; dihydrogen peroxide; In dimethyl sulfoxide; toluene;

DOI:10.1021/acs.orglett.1c01695

Reference yield:

→ tris(3,5-dimethylphenyl) phosphate (25653-16-1)

Guidance literature:

3,5-Dimethyl-phenol, PCl5;

upstream raw materials:

3,5-Dimethylphenol

tris(3,5-dimethylphenyl) phosphite

Downstream raw materials:

1-(3,5-dimethylphenyl)-1H-pyrrole

2,3-dihydro-1-(3,5-dimethylphenyl)-1H-indole

N (dimethyl-3,5-phenyl-1) pyrrolidine