(5-(4-Fluorophenyl)isoxazol-3-YL)methanol

Base Information

• Chemical Name: (5-(4-Fluorophenyl)isoxazol-3-YL)methanol
• CAS No.: 640291-97-0
• Molecular Formula: C10H8FNO2
• Molecular Weight: 193.177
• Hs Code.: 2934999090
• DSSTox Substance ID: DTXSID80584570
• Wikidata: Q82476251
• Mol file: 640291-97-0.mol

Synonyms:640291-97-0;(5-(4-FLUOROPHENYL)ISOXAZOL-3-YL)METHANOL;5-(4-Fluorophenyl)isoxazole-3-methanol;[5-(4-Fluorophenyl)-1,2-oxazol-3-yl]methanol;[5-(4-Fluorophenyl)isoxazol-3-yl]methanol;MFCD06798098;F2161-0010;SCHEMBL2431070;DTXSID80584570;PALZYEIQXXRYMW-UHFFFAOYSA-N;AKOS002671659;CCG-309973;[5-(4-fluorophenyl)-3-isoxazolyl]methanol;CS-0244173;5-(4-Fluorophenyl)isoxazole-3-methanol, 97%;EN300-2729192;A914942;Z1255458214

Chemical Property of (5-(4-Fluorophenyl)isoxazol-3-YL)methanol

Chemical Property:

• Vapor Pressure: 9.21E-06mmHg at 25°C
• Melting Point: 79-84 °C(lit.)
• Boiling Point: 358.5°C at 760 mmHg
• PKA: 12.98±0.10(Predicted)
• Flash Point: 170.6°C
• PSA: 46.26000
• Density: 1.298g/cm³
• LogP: 1.97300
• XLogP3: 1.3
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 2
• Exact Mass: 193.05390666
• Heavy Atom Count: 14
• Complexity: 183

Purity/Quality:

97% ^*data from raw suppliers

(5-(4-fluorophenyl)isoxazol-3-yl)methanol 95%-98% ^*data from reagent suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: C1=CC(=CC=C1C2=CC(=NO2)CO)F

Technology Process of (5-(4-Fluorophenyl)isoxazol-3-YL)methanol

There total 6 articles about (5-(4-Fluorophenyl)isoxazol-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: 85.0%

ethyl 5-(4-fluorophenyl)isoxazole-3-carboxylate (640291-92-5) → [5-(4-fluoro-phenyl)-isoxazol-3-yl]-methanol (640291-97-0)

Guidance literature:

With sodium tetrahydroborate; In tetrahydrofuran; ethanol; at 0 ℃; for 4h;

DOI:10.1016/j.ejps.2010.11.010

Reference yield:

methyl 5-(4-fluorophenyl)isoxazole-3-carboxylate (517870-16-5) → [5-(4-fluoro-phenyl)-isoxazol-3-yl]-methanol (640291-97-0)

Guidance literature:

With lithium aluminium tetrahydride; In tetrahydrofuran;

DOI:10.3390/molecules21121722

Reference yield:

1-(4-fluorophenyl)ethanone (403-42-9) → [5-(4-fluoro-phenyl)-isoxazol-3-yl]-methanol (640291-97-0)

Guidance literature:

Multi-step reaction with 3 steps

1.1: NaH / toluene / 45 - 50 °C

1.2: toluene / 1.5 h / Heating

2.1: NH₂OH*HCl / ethanol / 1 h / Heating

3.1: LiAlH₄ / diethyl ether / 0.5 h / 40 °C

With lithium aluminium tetrahydride; hydroxylamine hydrochloride; sodium hydride; In diethyl ether; ethanol; toluene;

DOI:10.1055/s-2003-41072

upstream raw materials:

ethyl 5-(4-fluorophenyl)isoxazole-3-carboxylate

ethyl 4-(4-fluorophenyl)-2,4-dioxobutanoate

1-(4-fluorophenyl)ethanone

1-ethynyl-4-fluorobenzene

Downstream raw materials:

5-(4-fluorophenyl)isoxazole-3-carbaldehyde

2-amino-3-cyano-7-dimethylamino-4-(5-(4-fluorophenyl)-isoxazol-3-yl)-4H-chromene