(4-Nitro-benzyl)-phosphonic acid

Base Information

• Chemical Name: (4-Nitro-benzyl)-phosphonic acid
• CAS No.: 1205-62-5
• Molecular Formula: C7H8 N O5 P
• Molecular Weight: 217.118
• Hs Code.: 2931900090
• European Community (EC) Number: 694-392-6
• ChEMBL ID: CHEMBL3593255
• DSSTox Substance ID: DTXSID20409218
• Nikkaji Number: J2.032.461I,J877.385H
• Mol file: 1205-62-5.mol

Synonyms:(4-Nitro-benzyl)-phosphonic acid;1205-62-5;(4-nitrophenyl)methylphosphonic Acid;4-nitrobenzylphosphonic acid;CHEMBL3593255;(4-nitrobenzyl)phosphonic acid;p-nitrobenzylphosphonic acid;SCHEMBL916699;DTXSID20409218;FZNXRFYRXBFQMX-UHFFFAOYSA-N;(4-nitrophenyl)methylphosphonicAcid;4-Nitrobenzylphosphonic acid, 97%;BDBM50096253;AKOS037621779

Chemical Property of (4-Nitro-benzyl)-phosphonic acid

Chemical Property:

• Melting Point: 222-228°C
• PSA: 113.16000
• LogP: 1.79570
• XLogP3: 0.1
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 2
• Exact Mass: 217.01400935
• Heavy Atom Count: 14
• Complexity: 249

Purity/Quality:

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

4-Nitrobenzylphosphonic acid 97% ^*data from reagent suppliers

Safty Information:

• Pictogram(s): Xn
• Hazard Codes: Xn
• Statements: 22

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: C1=CC(=CC=C1CP(=O)(O)O)[N+](=O)[O-]
• Uses: This molecule is capable of self-assembling on a variety of oxide surfaces. It has also been used to tune the electronic properties of electrodes in Dye-Sensitized Solar Cell Devices.

Technology Process of (4-Nitro-benzyl)-phosphonic acid

There total 9 articles about (4-Nitro-benzyl)-phosphonic 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: 94.4%

1-bromomethyl-4-nitro-benzene (100-11-8) + triethyl phosphite (122-52-1) → 4-nitrobenzylphosphonic acid (1205-62-5)

Guidance literature:

1-bromomethyl-4-nitro-benzene; triethyl phosphite; at 165 ℃; for 4h; Reflux;

With hydrogenchloride; In water; Reflux;

DOI:10.1021/ic3025183

Reference yield: 74.0%

diethyl p-nitrobenzylphosphonate (2609-49-6) → 4-nitrobenzylphosphonic acid (1205-62-5)

Guidance literature:

With hydrogenchloride; In water; for 18h; Reflux;

DOI:10.1021/jm401251p

Reference yield:

(4-nitro-benzyl)-phosphonic acid dibutyl ester (3900-19-4) → 4-nitrobenzylphosphonic acid (1205-62-5)

Guidance literature:

With hydrogenchloride;

DOI:10.1021/ja01173a517

upstream raw materials:

benzylphosphonic acid

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

diethyl p-nitrobenzylphosphonate

1-bromomethyl-4-nitro-benzene

Downstream raw materials:

(p-aminobenzyl)phosphonic acid

1-methyl-4-nitrobenzene

phosphoric acid monoethyl ester; bis-deprotonated form

ethyl phosphate