4-Methyl-3-(1,1,1-trichloropropan-2-yl)phenyl acetate

Base Information

• Chemical Name: 4-Methyl-3-(1,1,1-trichloropropan-2-yl)phenyl acetate
• CAS No.: 91394-20-6
• Molecular Formula: C₁₂H₁₃Cl₃O₂
• Molecular Weight: 295.593
• NSC Number: 97613
• DSSTox Substance ID: DTXSID20294666

Synonyms:91394-20-6;4-methyl-3-(1,1,1-trichloropropan-2-yl)phenyl acetate;NSC97613;DTXSID20294666;NSC-97613

Chemical Property of 4-Methyl-3-(1,1,1-trichloropropan-2-yl)phenyl acetate

Chemical Property:

• Vapor Pressure: 7.8E-05mmHg at 25°C
• Boiling Point: 341.9°Cat760mmHg
• Flash Point: 128.3°C
• Density: 1.298g/cm³
• XLogP3: 4.6
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 3
• Exact Mass: 293.998113
• Heavy Atom Count: 17
• Complexity: 275

Purity/Quality:

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: CC1=C(C=C(C=C1)OC(=O)C)C(C)C(Cl)(Cl)Cl

Technology Process of 4-Methyl-3-(1,1,1-trichloropropan-2-yl)phenyl acetate

There total 5 articles about 4-Methyl-3-(1,1,1-trichloropropan-2-yl)phenyl acetate 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:

4-methyl-3-(2,2,2-trichloroethyl)phenol (42203-95-2) → Essigsaeure-<4-methyl-3-(2.2.2-trichlor-isopropyl)-phenylester> (91394-20-6)

Guidance literature:

Multi-step reaction with 4 steps

1: piperidine

2: H₂ / PtO₂ / methanol

3: AlCl₃ / CS₂

4: HCl / Heating

With piperidine; hydrogenchloride; aluminium trichloride; hydrogen; platinum(IV) oxide; In methanol; carbon disulfide;

DOI:10.1021/jo01045a075

Reference yield:

4-Methyl-3-(2.2-dichlor-vinyl)-phenol (90348-56-4) → Essigsaeure-<4-methyl-3-(2.2.2-trichlor-isopropyl)-phenylester> (91394-20-6)

Guidance literature:

Multi-step reaction with 3 steps

1: H₂ / PtO₂ / methanol

2: AlCl₃ / CS₂

3: HCl / Heating

With hydrogenchloride; aluminium trichloride; hydrogen; platinum(IV) oxide; In methanol; carbon disulfide;

DOI:10.1021/jo01045a075

Reference yield:

Essigsaeure-<4-methyl-3-(2.2.2-trichlor-ethyl)-phenyl>-ester (91193-94-1) → Essigsaeure-<4-methyl-3-(2.2.2-trichlor-isopropyl)-phenylester> (91394-20-6)

Guidance literature:

Multi-step reaction with 5 steps

1: aq. KOH / methanol / Heating

2: piperidine

3: H₂ / PtO₂ / methanol

4: AlCl₃ / CS₂

5: HCl / Heating

With piperidine; hydrogenchloride; potassium hydroxide; aluminium trichloride; hydrogen; platinum(IV) oxide; In methanol; carbon disulfide;

DOI:10.1021/jo01045a075

upstream raw materials:

4-Methyl-4-trichlormethyl-3-ethyl-cyclohexadien-(2,5)-on-⁽¹⁾

acetic anhydride

3-ethyl-4-methyl-phenol

4-Methyl-3-(2.2-dichlor-vinyl)-phenol

Downstream raw materials:

4-Methyl-3-(2.2.2-trichlor-isopropyl)-phenol

4-methyl-3-isopropylphenol

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