3-Methyl-5-phenyl-isoxazole-4-carbaldehyde

Base Information

• Chemical Name: 3-Methyl-5-phenyl-isoxazole-4-carbaldehyde
• CAS No.: 89479-66-3
• Molecular Formula: C11H9 N O2
• Molecular Weight: 187.198
• Hs Code.: 2934999090
• European Community (EC) Number: 692-414-9
• DSSTox Substance ID: DTXSID10380148
• Nikkaji Number: J282.190G
• Wikidata: Q82170236
• Mol file: 89479-66-3.mol

Synonyms:89479-66-3;3-methyl-5-phenyl-4-isoxazolecarbaldehyde;3-methyl-5-phenyl-isoxazole-4-carbaldehyde;3-methyl-5-phenylisoxazole-4-carbaldehyde;3-methyl-5-phenyl-1,2-oxazole-4-carbaldehyde;SCHEMBL3982046;DTXSID10380148;IZULDLZFUWWFHF-UHFFFAOYSA-N;MFCD03086122;AKOS005265196;AS-5582;BP-10359;3-Methyl-5-phenylisoxazole-4-carboxaldehyde;CS-0314460;FT-0616106;EN300-7409351;A861170;J-512879;Z1201621960

Chemical Property of 3-Methyl-5-phenyl-isoxazole-4-carbaldehyde

Chemical Property:

• Vapor Pressure: 2.78E-05mmHg at 25°C
• Melting Point: 85 °C
• Boiling Point: 357.2°C at 760 mmHg
• Flash Point: 169.8°C
• PSA: 43.10000
• Density: 1.179g/cm³
• LogP: 2.46250
• XLogP3: 1.9
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 2
• Exact Mass: 187.063328530
• Heavy Atom Count: 14
• Complexity: 202

Purity/Quality:

99%, ^*data from raw suppliers

3-Methyl-5-phenyl-4-isoxazolecarbaldehyde ^*data from reagent suppliers

Safty Information:

• Hazard Codes: Xi,Xn
• Statements: 22
• Safety Statements: 24/25

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: CC1=NOC(=C1C=O)C2=CC=CC=C2

Technology Process of 3-Methyl-5-phenyl-isoxazole-4-carbaldehyde

There total 4 articles about 3-Methyl-5-phenyl-isoxazole-4-carbaldehyde 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: 70.0%

(3-methyl-5-phenylisoxazol-4-yl)methanol (113826-87-2) → 3-Methyl-5-phenyl-isoxazole-4-carbaldehyde (89479-66-3)

Guidance literature:

With sodium dichromate; sulfuric acid; In dimethyl sulfoxide; 1. 50 deg C 2. 1h 70 deg C;

DOI:10.1055/s-1990-26789

Reference yield: 57.0%

3-Methyl-5-phenyl-isoxazole-4-carbonitrile (326818-16-0) → 3-Methyl-5-phenyl-isoxazole-4-carbaldehyde (89479-66-3)

Guidance literature:

With hydrogenchloride; diisobutylaluminium hydride; In toluene;

Reference yield:

3-methyl-5-phenyl-isoxazole-4-carboxylic acid (17153-21-8) → 3-Methyl-5-phenyl-isoxazole-4-carbaldehyde (89479-66-3)

Guidance literature:

Multi-step reaction with 2 steps

1: 1. Cl-CO₂Et, Et₃N 2. NaBH₄ / 1. THF, -10 deg C, 30 min 2. a. H₂O, 5-10 deg C b. 3h, room temperature

2: 70 percent / Na₂Cr₂O₇*2H₂O, H₂SO₄ / dimethylsulfoxide / 1. 50 deg C 2. 1h 70 deg C

With sodium tetrahydroborate; sodium dichromate; sulfuric acid; chloroformic acid ethyl ester; triethylamine; In dimethyl sulfoxide;

DOI:10.1055/s-1990-26789

upstream raw materials:

(3-methyl-5-phenylisoxazol-4-yl)methanol

(E)-3-phenylpropenal

acetonitrile-N-oxide

3-methyl-5-phenyl-isoxazole-4-carboxylic acid

Downstream raw materials:

3-methyl-4-(3-methyl-1,4,2-dioxazol-5-yl)-5-phenylisoxazole

1-(3-Methyl-5-phenyl-isoxazol-4-yl)-ethanol

C₁₇H₂₂N₂O

C₂₅H₂₈N₂O₃

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