Phosphonothioic acid,phenyl-, O-phenyl ester (6CI,9CI)

Base Information

• Chemical Name: Phosphonothioic acid,phenyl-, O-phenyl ester (6CI,9CI)
• CAS No.: 100277-95-0
• Molecular Formula: C12H11 O2 P S
• Molecular Weight: 250.253301
• DSSTox Substance ID: DTXSID80467672
• Nikkaji Number: J2.066.771K
• Mol file: 100277-95-0.mol

Synonyms:100277-95-0;Phosphonothioic acid,phenyl-, O-phenyl ester (6CI,9CI);hydroxy-phenoxy-phenyl-sulfanylidene-lambda5-phosphane;SCHEMBL408021;DTXSID80467672;phenyl-O-phenylthiophosphonic acid;AKOS015965763;Phenyl-phosphonothioic acid phenylester

Chemical Property of Phosphonothioic acid,phenyl-, O-phenyl ester (6CI,9CI)

Chemical Property:

• PSA: 71.36000
• LogP: 3.34330
• XLogP3: 4
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 3
• Exact Mass: 250.02173776
• Heavy Atom Count: 16
• Complexity: 258

Purity/Quality:

98%min ^*data from raw suppliers

PHENYL-PHOSPHONOTHIOIC ACID PHENYL ESTER 95.00% ^*data from reagent suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: C1=CC=C(C=C1)OP(=S)(C2=CC=CC=C2)O

Technology Process of Phosphonothioic acid,phenyl-, O-phenyl ester (6CI,9CI)

There total 2 articles about Phosphonothioic acid,phenyl-, O-phenyl ester (6CI,9CI) 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:

O,O'-diphenyl phenylphosphonothioate (88239-51-4) → O-phenyl phenylphosphonothioic acid (100277-95-0)

Guidance literature:

With potassium hydroxide; In 1,4-dioxane; water; at 45 ℃; for 8h;

DOI:10.1021/jo052020v

Reference yield:

phenylthiophosphonic acid dichloride (3497-00-5) → O-phenyl phenylphosphonothioic acid (100277-95-0)

Guidance literature:

Multi-step reaction with 2 steps

1: triethylamine / CH₂Cl₂ / 4 h / 40 °C

2: KOH / H₂O; dioxane / 8 h / 45 °C

With potassium hydroxide; triethylamine; In 1,4-dioxane; dichloromethane; water;

DOI:10.1021/jo052020v

Reference yield:

O-phenyl phenylphosphonothioic acid (100277-95-0) → phenyl-O-phenyl-S-(3-chloropropyl) thiophosphonate

Guidance literature:

Multi-step reaction with 2 steps

1: 0.5 h / Heating

2: 35 percent / PCl₅ / CH₂Cl₂ / 0.33 h / Heating

With phosphorus pentachloride; In dichloromethane;

DOI:10.1007/BF01142812

upstream raw materials:

O,O'-diphenyl phenylphosphonothioate

phenylthiophosphonic acid dichloride

Downstream raw materials:

phenyl-O-phenyl-S-(3-hydroxypropyl) thiophosphonate

phenol