4-[(3,5-Dimethyl-4-isoxazolyl)methyl]benzenol

Base Information

• Chemical Name: 4-[(3,5-Dimethyl-4-isoxazolyl)methyl]benzenol
• CAS No.: 75999-06-3
• Molecular Formula: C12H13NO2
• Molecular Weight: 203.24
• Hs Code.: 2934999090
• DSSTox Substance ID: DTXSID40377364
• Wikidata: Q82166561
• ChEMBL ID: CHEMBL1710385
• Mol file: 75999-06-3.mol

Synonyms:4-[(3,5-dimethyl-4-isoxazolyl)methyl]benzenol;4-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]phenol;4-((3,5-Dimethylisoxazol-4-yl)methyl)phenol;4-[(dimethyl-1,2-oxazol-4-yl)methyl]phenol;Oprea1_704579;MLS000328017;CHEMBL1710385;DTXSID40377364;HMS2359D24;MFCD00215380;AKOS005071038;SMR000168532;CS-0317204;FT-0680550;7C-052;J-513149;4-[(3,5-dimethyl-4-isoxazolyl)methyl]benzenol, AldrichCPR

Chemical Property of 4-[(3,5-Dimethyl-4-isoxazolyl)methyl]benzenol

Chemical Property:

• Vapor Pressure: 4.69E-06mmHg at 25°C
• Melting Point: 106-108°C
• Boiling Point: 371.8°C at 760 mmHg
• Flash Point: 178.7°C
• PSA: 46.26000
• Density: 1.155g/cm³
• LogP: 2.58780
• XLogP3: 2.7
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 2
• Exact Mass: 203.094628657
• Heavy Atom Count: 15
• Complexity: 202

Purity/Quality:

97% ^*data from raw suppliers

4-[(3,5-Dimethyl-4-isoxazolyl)methyl]benzenol ^*data from reagent suppliers

Safty Information:

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

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: CC1=C(C(=NO1)C)CC2=CC=C(C=C2)O

Technology Process of 4-[(3,5-Dimethyl-4-isoxazolyl)methyl]benzenol

There total 4 articles about 4-[(3,5-Dimethyl-4-isoxazolyl)methyl]benzenol 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: 64.0%

3-<(4-Hydroxyphenyl)methyl>pentane-2,4-dione (15451-07-7) → 4-(3,5-Dimethylisoxazol-4-ylmethyl)phenol (75999-06-3)

Guidance literature:

With hydroxylamine hydrochloride; sodium acetate; In ethanol; for 2h; Heating;

Reference yield:

2-acetyl-3-(4-hydroxyphenyl)-1-methylpropenone (17792-58-4) → 4-(3,5-Dimethylisoxazol-4-ylmethyl)phenol (75999-06-3)

Guidance literature:

Multi-step reaction with 2 steps

1: 98 percent / H₂ / Raney-Ni / ethanol / 36 h / Ambient temperature

2: 64 percent / HN₂OH*HCl, NaOAc / ethanol / 2 h / Heating

With hydroxylamine hydrochloride; hydrogen; sodium acetate; nickel; In ethanol;

Reference yield:

4-hydroxy-benzaldehyde (123-08-0,65581-83-1) → 4-(3,5-Dimethylisoxazol-4-ylmethyl)phenol (75999-06-3)

Guidance literature:

Multi-step reaction with 3 steps

1: 76 percent / piperidine, glacial acetic acid / benzene / 7 h / Heating

2: 98 percent / H₂ / Raney-Ni / ethanol / 36 h / Ambient temperature

3: 64 percent / HN₂OH*HCl, NaOAc / ethanol / 2 h / Heating

With piperidine; hydroxylamine hydrochloride; hydrogen; sodium acetate; acetic acid; nickel; In ethanol; benzene;

upstream raw materials:

3-<(4-Hydroxyphenyl)methyl>pentane-2,4-dione

2-acetyl-3-(4-hydroxyphenyl)-1-methylpropenone

4-hydroxy-benzaldehyde

acetylacetone

Downstream raw materials:

Methylcarbaminsaeure-<4-(3,5-dimethylisoxazol-4-ylmethyl)phenylester>

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