(5-Phenylisoxazol-3-yl)methanol

Base Information

• Chemical Name: (5-Phenylisoxazol-3-yl)methanol
• CAS No.: 1619-37-0
• Molecular Formula: C10H9 N O2
• Molecular Weight: 175.187
• Hs Code.: 2934999090
• European Community (EC) Number: 825-447-6
• DSSTox Substance ID: DTXSID70363215
• Nikkaji Number: J1.547.136K
• Wikidata: Q27451270
• ChEMBL ID: CHEMBL4741008
• Mol file: 1619-37-0.mol

Synonyms:(5-Phenylisoxazol-3-yl)methanol;1619-37-0;(5-phenyl-1,2-oxazol-3-yl)methanol;(5-phenyl-3-isoxazolyl)methanol;3-Isoxazolemethanol, 5-phenyl-;3-Hydroxymethyl-5-phenylisoxazole;CHEMBL4741008;MFCD01444104;Bionet2_000499;5-Phenylisoxazole-3-methanol;SCHEMBL1544128;5-phenyl-3-hydroxymethylisoxazole;DTXSID70363215;CHEBI:195081;(5-Phenyl-isoxazol-3-yl)methanol;HMS1365G15;AMY27710;BDBM50554499;STL220236;AKOS002671656;6N-643S;CCG-309930;CS-0074313;FT-0680513;P2386;EN300-111414;W-205886;Q27451270;F2135-0532;Z431953146;0NX

Chemical Property of (5-Phenylisoxazol-3-yl)methanol

Chemical Property:

• Vapor Pressure: 6.73E-06mmHg at 25°C
• Melting Point: 98-100°
• Boiling Point: 362.8°Cat760mmHg
• PKA: 13.04±0.10(Predicted)
• Flash Point: 173.2°C
• PSA: 46.26000
• Density: 1.211g/cm³
• LogP: 1.83390
• Solubility.: soluble in Methanol
• XLogP3: 1.2
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 2
• Exact Mass: 175.063328530
• Heavy Atom Count: 13
• Complexity: 157

Purity/Quality:

98%min ^*data from raw suppliers

(5-Phenylisoxazol-3-yl)methanol ^*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=CC=C(C=C1)C2=CC(=NO2)CO

Technology Process of (5-Phenylisoxazol-3-yl)methanol

There total 10 articles about (5-Phenylisoxazol-3-yl)methanol 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: 96.0%

5-phenyl-3-isoxazolecarboxylic acid (14441-90-8) → (5-phenylisoxazol-3-yl)methanol (1619-37-0)

Guidance literature:

With lithium aluminium tetrahydride; In tetrahydrofuran; at 0 - 20 ℃; for 0.5h;

Reference yield: 95.0%

ethyl 5-phenylisoxazole-3-carboxylate (7063-99-2) → (5-phenylisoxazol-3-yl)methanol (1619-37-0)

Guidance literature:

With lithium aluminium tetrahydride; In tetrahydrofuran; at -78 ℃; for 0.5h;

DOI:10.1016/S0040-4039(00)60386-6

Reference yield: 75.0%

5-phenylisoxazole-3-carbaldehyde (59985-82-9) → (5-phenylisoxazol-3-yl)methanol (1619-37-0)

Guidance literature:

With sodium tetrahydroborate; isopropyl alcohol; for 4h;

DOI:10.1134/S1070428013100205

upstream raw materials:

3-amino-5-methylisoxazole

formaldehyd

ethyl 5-phenylisoxazole-3-carboxylate

ethyl 2,4-dioxo-4-phenylbutyrate

Downstream raw materials:

2-buten-1-one-3-amino-4-hydroxy-1-phenyl

3-(bromomethyl)-5-phenylisoxazole

4-[(5-phenylisoxazol-3-yl)methoxy]benzaldehyde

ethyl (5-phenyl-1,2-oxazol-3-yl)methyl methanesulfonate

Refernces

• 1、 Bi, Fangchao,Song, Di,Zhang, Nan,Liu, Zhiyang,Gu, Xinjie,Hu, Chaoyu,Cai, Xiaokang,Venter, Henrietta,Ma, Shutao. "Design, synthesis and structure-based optimization of novel isoxazole-containing benzamide derivatives as FtsZ modulators". . p. 90 - 103. Retrieved 2018/10/04.
• 2、 -. "PYRADAZINONE DERIVATIVES AND THE COMPOSITIONS AND METHODS OF TREATMENT REGARDING THE SAME". Paragraph 498; 503-504. . Retrieved 2018/01/17.