4-(2-HYDROXYHEXAFLUOROISOPROPYL)BENZOIC ACID

Base Information

• Chemical Name: 4-(2-HYDROXYHEXAFLUOROISOPROPYL)BENZOIC ACID
• CAS No.: 16261-80-6
• Molecular Formula: C10H6 F6 O3
• Molecular Weight: 288.146
• Hs Code.: 2918199090
• Mol file: 16261-80-6.mol

Synonyms:Benzoicacid, p-[2,2,2-trifluoro-1-hydroxy-1-(trifluoromethyl)ethyl]- (8CI);4-(1,1,1,3,3,3-Hexafluoro-2-hydroxypropan-2-yl)benzoic acid;4-(2-Hydroxyhexafluoroisopropyl)benzoic acid

Chemical Property of 4-(2-HYDROXYHEXAFLUOROISOPROPYL)BENZOIC ACID

Chemical Property:

• Vapor Pressure: 3.87E-05mmHg at 25°C
• Melting Point: 121-123°C
• Refractive Index: 1.453
• Boiling Point: 338.3°Cat760mmHg
• PKA: 3.90±0.10(Predicted)
• Flash Point: 158.4°C
• PSA: 57.53000
• Density: 1.579g/cm³
• LogP: 2.69700

Purity/Quality:

99%, ^*data from raw suppliers

4-(2-Hydroxyhexafluoroisopropyl)BenzoicAcid ^*data from reagent suppliers

Safty Information:

• Hazard Codes: Xi
• Statements: 36/37/38
• Safety Statements: 26-36

MSDS Files:

SDS file from LookChem

Useful:

• Uses: 4-(2-Hydroxyhexafluoroisopropyl)Benzoic Acid is used as a reactant in the synthesis of small-molecule malonyl CoA decarboxylase inhibitors.

Technology Process of 4-(2-HYDROXYHEXAFLUOROISOPROPYL)BENZOIC ACID

There total 2 articles about 4-(2-HYDROXYHEXAFLUOROISOPROPYL)BENZOIC ACID 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:

1,1,1,3,3,3-hexafluoro-2-(p-tolyl)propan-2-ol (2010-61-9) → 4-[2,2,2-trifluoro-1-hydroxy-1-(trifluoromethyl)ethyl]benzoic acid (16261-80-6)

Guidance literature:

With nitric acid; at 180 - 185 ℃;

DOI:10.1007/BF00905999

Reference yield:

toluene (108-88-3,15644-74-3,16713-13-6) → 4-[2,2,2-trifluoro-1-hydroxy-1-(trifluoromethyl)ethyl]benzoic acid (16261-80-6)

Guidance literature:

Multi-step reaction with 2 steps

1: AlCl₃

2: aq. HNO₃ / 180 - 185 °C

With aluminium trichloride; nitric acid;

DOI:10.1007/BF00905999

Reference yield: 91.0%

4-[2,2,2-trifluoro-1-hydroxy-1-(trifluoromethyl)ethyl]benzoic acid (16261-80-6) + (R)-3-amino-3-(4-(ethylsulfonyl)phenyl)propanenitrile hydrochloride → (R)-N-(2-cyano-1-(4-(ethylsulfonyl)phenyl)ethyl)-4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)benzamide

Guidance literature:

With benzotriazol-1-ol; triethylamine; In dichloromethane; at 20 ℃; for 16h;

upstream raw materials:

1,1,1,3,3,3-hexafluoro-2-(p-tolyl)propan-2-ol

toluene

Downstream raw materials:

C₂₃H₂₄BF₆NO₄

1-(cyclopropylmethyl)-3-(4-(4-(4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)benzoyl)piperazine-1-carbonyl)phenyl)urea

1-(cyclopropylmethyl)-3-(4-(1-(4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)benzoyl)piperidin-4-yloxy)phenyl)urea

1,1,1,3,3,3-hexafluoro-2-[4-(hydroxymethyl)phenyl]propan-2-ol

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