(4-methylphenyl)methylphosphonic Acid

Base Information

• Chemical Name: (4-methylphenyl)methylphosphonic Acid
• CAS No.: 13081-74-8
• Molecular Formula: C8H11 O3 P
• Molecular Weight: 186.14
• Hs Code.: 2931900090
• DSSTox Substance ID: DTXSID50378721
• Wikidata: Q82168271
• Mol file: 13081-74-8.mol

Synonyms:13081-74-8;(4-methylphenyl)methylphosphonic Acid;(4-Methyl-benzyl)-phosphonic acid;(4-Methylbenzyl)phosphonic acid;Phosphonic acid,P-[(4-methylphenyl)methyl]-;4-methylbenzylphosphonic acid;SCHEMBL916486;(4-methylbenzyl)-phosphonic acid;DTXSID50378721;MFCD00961498;AKOS015969341;FT-0701978;J-005884

Chemical Property of (4-methylphenyl)methylphosphonic Acid

Chemical Property:

• Melting Point: 185-186 °C(Solv: water (7732-18-5))
• Boiling Point: 386.9±45.0 °C(Predicted)
• PKA: 2.27±0.10(Predicted)
• PSA: 67.34000
• Density: 1.318±0.06 g/cm3(Predicted)
• LogP: 1.67270
• XLogP3: 0.3
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 2
• Exact Mass: 186.04458121
• Heavy Atom Count: 12
• Complexity: 179

Purity/Quality:

99% ^*data from raw suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: CC1=CC=C(C=C1)CP(=O)(O)O

Technology Process of (4-methylphenyl)methylphosphonic Acid

There total 5 articles about (4-methylphenyl)methylphosphonic Acid 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: 74.0%

diethyl 4-methylbenzylphosphonate (3762-25-2) → p-methylbenzylphosphonic acid (13081-74-8)

Guidance literature:

With hydrogenchloride; In water; for 56h; Reflux;

DOI:10.1021/jm401251p

Reference yield:

4-Methylbenzyl chloride (104-82-5) → p-methylbenzylphosphonic acid (13081-74-8)

Guidance literature:

Multi-step reaction with 2 steps

1: 200 °C

2: aqueous hydrochloric acid

With hydrogenchloride;

Reference yield:

(4-methyl-benzyl)-phosphonic acid dibutyl ester (3757-93-5) → p-methylbenzylphosphonic acid (13081-74-8)

Guidance literature:

With hydrogenchloride;

DOI:10.1021/ja01223a046

upstream raw materials:

diethyl 4-methylbenzylphosphonate

(4-methyl-benzyl)-phosphonic acid dibutyl ester

4-Methylbenzyl chloride

4-Methylbenzyl bromide

Downstream raw materials:

4-Methyl-benzylphosphonsaeure-dichlorid

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