1,4-Butanediphosphonic acid

Base Information

• Chemical Name: 1,4-Butanediphosphonic acid
• CAS No.: 4671-77-6
• Molecular Formula: C4H8O6P2-4
• Molecular Weight: 218.08
• Hs Code.: 29319019
• European Community (EC) Number: 638-923-1
• DSSTox Substance ID: DTXSID40331305
• Nikkaji Number: J976.672C
• Wikidata: Q82096403
• ChEMBL ID: CHEMBL258854
• Mol file: 4671-77-6.mol

Synonyms:1,4-butanediphosphonic acid;4671-77-6;Butane-1,4-diyldiphosphonic acid;1,4-BUTANEDIPHOSPHONICACID;1,4-Butanebisphosphonic acid;4-phosphonobutylphosphonic acid;1,4-Butylenediphosphonic Acid;Butane-1;SCHEMBL20235;tetramethylene phosphonic acid;Butane-1,4-diphosphonic acid;butane-1,4-bisphosphonic acid;G-METHYLVALEROYLCHLORIDE;CHEMBL258854;YSCH0185;C4H12O6P2;DTXSID40331305;MFCD01631212;AKOS017345004;BUTANE-1,4-DIYLDIPHOSPHONICACID;HY-W075674;BP-21704;B4848;CS-0111445;C70593

Chemical Property of 1,4-Butanediphosphonic acid

Chemical Property:

• Vapor Pressure: 2.71E-13mmHg at 25°C
• Melting Point: 219-221oC
• Boiling Point: 544.4°C at 760 mmHg
• Flash Point: 283.1°C
• PSA: 134.68000
• LogP: 0.12200
• XLogP3: -2.7
• Hydrogen Bond Donor Count: 4
• Hydrogen Bond Acceptor Count: 6
• Rotatable Bond Count: 5
• Exact Mass: 218.01091209
• Heavy Atom Count: 12
• Complexity: 190

Purity/Quality:

98%,99%, ^*data from raw suppliers

Butane-1,4-diphosphonicAcid ^*data from reagent suppliers

Safty Information:

• Hazard Codes: C
• Statements: 34
• Safety Statements: 45-36/37/39-25

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: C(CCP(=O)(O)O)CP(=O)(O)O

Technology Process of 1,4-Butanediphosphonic acid

There total 4 articles about 1,4-Butanediphosphonic 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: 55.0%

1,4-dibromo-butane (110-52-1) + triethyl phosphite (122-52-1) → 1,4-butylenediphosphonic acid (4671-77-6)

Guidance literature:

1,4-dibromo-butane; triethyl phosphite; for 0.0833333h; Microwave irradiation;

With water; hydrogen bromide; for 0.0833333h; Microwave irradiation;

DOI:10.1080/10426500903135543

Reference yield:

1,4-bis(diethoxyphosphinyl)butane (7203-67-0) → 1,4-butylenediphosphonic acid (4671-77-6)

Guidance literature:

With hydrogenchloride;

DOI:10.1007/BF00899234

Reference yield:

1,4-butanediphosphonous acid → 1,4-butylenediphosphonic acid (4671-77-6)

Guidance literature:

With dihydrogen peroxide;

upstream raw materials:

1,4-bis(diethoxyphosphinyl)butane

1,4-dibromo-butane

triethyl phosphite

Refernces

• 1、 Villemin, Didier,Moreau, Bernard,Kaid, M'Hamed,Didi, Mohamed Amine. "Rapid one-pot synthesis of alkane-α ω, diylbisphosphonic acids from dihalogenoalkanes under microwave irradiation". experimental part. p. 1583 - 1586. Retrieved 2010/10/01.