3-chloropropylphosphonic Acid

Base Information

• Chemical Name: 3-chloropropylphosphonic Acid
• CAS No.: 13317-09-4
• Molecular Formula: C3H8ClO3P
• Molecular Weight: 158.52100
• DSSTox Substance ID: DTXSID50448317
• Wikidata: Q82267290
• Mol file: 13317-09-4.mol

Synonyms:3-chloropropylphosphonic Acid;13317-09-4;Phosphonic acid, (3-chloropropyl)-;Phosphonic acid, P-(3-chloropropyl)-;SCHEMBL3815181;(3-chloropropyl)phosphonic acid;DTXSID50448317;MFCD16877721;AKOS006387767

Chemical Property of 3-chloropropylphosphonic Acid

Chemical Property:

• Melting Point: 95-97.5 °C
• Boiling Point: 337.2±44.0 °C(Predicted)
• PKA: 2.37±0.10(Predicted)
• PSA: 67.34000
• Density: 1.459±0.06 g/cm3(Predicted)
• LogP: 0.79300
• XLogP3: -0.7
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 3
• Exact Mass: 157.9899588
• Heavy Atom Count: 8
• Complexity: 98.7

Purity/Quality:

99.90% ^*data from raw suppliers

3-Chloropropylphosphonic acid ^*data from reagent suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: C(CP(=O)(O)O)CCl

Technology Process of 3-chloropropylphosphonic Acid

There total 7 articles about 3-chloropropylphosphonic 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: 94.0%

(3-Chloro-propyl)-phosphonic acid dimethyl ester (23269-97-8) → 3-chloropropylphosphonic acid (13317-09-4)

Guidance literature:

With hydrogenchloride; for 9h; Heating;

DOI:10.1007/PL00010153

Reference yield: 67.0%

1.3-chlorobromopropane (109-70-6) → 3-chloropropylphosphonic acid (13317-09-4)

Guidance literature:

1.3-chlorobromopropane; With potassium tert-butylate; Dimethyl phosphite; In tetrahydrofuran; Reflux;

With hydrogenchloride; In water; for 9h; Reflux;

DOI:10.1016/j.bmc.2009.03.030

Reference yield:

(3-chloro-propyl)-phosphine (98020-72-5) → 3-chloropropylphosphonic acid (13317-09-4)

Guidance literature:

With nitric acid;

DOI:10.1021/ja01133a018

upstream raw materials:

(3-chloro-propyl)-phosphine

diethyl (3-chloropropyl)phosphonate

O,O-diisopropyl (3-chloropropyl)phosphonate

dichloride of 3-chloropropylphosphonic acid

Refernces

• 1、 North, E. Jeffrey,Osborne, Daniel A.,Bridson, Peter K.,Baker, Daniel L.,Parrill, Abby L.. "Autotaxin structure-activity relationships revealed through lysophosphatidylcholine analogs". experimental part. p. 3433 - 3442. Retrieved 2009/09/30.