5-Nitro-m-xylene-alpha,alpha'-diol

Base Information

• Chemical Name: 5-Nitro-m-xylene-alpha,alpha'-diol
• CAS No.: 71176-55-1
• Molecular Formula: C8H9 N O4
• Molecular Weight: 183.164
• European Community (EC) Number: 275-255-6
• DSSTox Substance ID: DTXSID00221379
• Nikkaji Number: J236.210D
• Wikidata: Q72494295
• Mol file: 71176-55-1.mol

Synonyms:71176-55-1;(5-Nitro-1,3-phenylene)dimethanol;5-Nitro-m-xylene-alpha,alpha'-diol;[3-(hydroxymethyl)-5-nitrophenyl]methanol;5-Nitro-1,3-benzenedimethanol;1,3-Benzenedimethanol, 5-nitro-;EINECS 275-255-6;MFCD00007274;SCHEMBL561018;AMY4311;DTXSID00221379;WCA17655;3-hydroxymethyl-5-nitrobenzylalcohol;BBL104166;STL557980;(5-nitrobenzene-1,3-diyl)dimethanol;AKOS015916463;s10739;5-Nitro-m-xylene-+/-,+/-(2)-diol;5-Nitro-m-xylene-.alpha.,.alpha.'-diol;CS-12651;SY129223;5-Nitro-m-xylene-alpha,alpha'-diol, 96%;[3-(Hydroxymethyl)-5-nitro-phenyl]methanol;CS-0140239;FT-0641335

Chemical Property of 5-Nitro-m-xylene-alpha,alpha'-diol

Chemical Property:

• Melting Point: 94-96oC(lit.)
• Boiling Point: 421.9oC at 760 mmHg
• PKA: 13.45±0.10(Predicted)
• Flash Point: 191.3oC
• PSA: 86.28000
• Density: 1.42g/cm3
• LogP: 1.10260
• Storage Temp.: Sealed in dry,Room Temperature
• XLogP3: 0
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 2
• Exact Mass: 183.05315777
• Heavy Atom Count: 13
• Complexity: 168

Purity/Quality:

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

5-Nitro-m-xylene-α,α′-diol 96% ^*data from reagent suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Total 1 MSDS from other Authors

Useful:

• Canonical SMILES: C1=C(C=C(C=C1CO)[N+](=O)[O-])CO
• Uses: 5-Nitro-m-xylene-α,α′-diol was used to fabricate chemical sensor for detection of explosive 2,4,6-trinitrotoluene by planar integrated optical waveguide attenuated total reflection spectrometry.

Technology Process of 5-Nitro-m-xylene-alpha,alpha'-diol

There total 6 articles about 5-Nitro-m-xylene-alpha,alpha'-diol 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: 89.0%

5-nitrobenzene-1,3-dicarboxylic acid (618-88-2) → 5-nitro-m-xylene-(α,α')-diol (71176-55-1)

Guidance literature:

With sodium tetrahydroborate; boron trifluoride diethyl etherate; In tetrahydrofuran; at 20 ℃; for 16h;

DOI:10.1021/acs.langmuir.6b02509

Reference yield: 83.0%

→ 5-nitro-m-xylene-(α,α')-diol (71176-55-1)

Guidance literature:

With diborane; In tetrahydrofuran; at 0 - 20 ℃; for 49h; Inert atmosphere;

Reference yield: 70.0%

5-nitro-1,3-benzenedicarbonylchloride (13438-30-7) → 5-nitro-m-xylene-(α,α')-diol (71176-55-1)

Guidance literature:

With sodium tetrahydroborate; In diethylene glycol dimethyl ether; at 20 ℃; for 7h;

DOI:10.1016/j.bmc.2005.04.073

upstream raw materials:

5-nitrobenzene-1,3-dicarbaldehyde

5-nitro-1,3-benzenedicarbonylchloride

5-nitrobenzene-1,3-dicarboxylic acid

m-xylene

Downstream raw materials:

(3-amino-5-hydroxymethylphenyl)methanol

1,3-bis-bromomethyl-5-nitro-benzene

tetramethyl (2-chloro-6-methylamino-purin-9-yl)-acetaminophenyl-3',5'-bis(methylphosphonate)

tetraethyl 1-aminobenzene-3,5-bis(methylphosphonate)

Refernces

• 1、 -. "AMINOGUANIDINE HYDRAZONES AS RETROMER STABILIZERS USEFUL FOR TREATING NEUROLOGICAL DISEASES". Page/Page column 20-21; 45-47; 52. . Retrieved 2020/10/20.
• 2、 Chang, C. Allen,Chia, Ju-Chien,Lin, Syue-Liang. "A Cyclic-RGD Dinuclear TbIII Macrocyclic Complex as a Tumor Integrin-Selective Luminescent Probe". . p. 3270 - 3279. Retrieved 2018/07/31.