1,1,1,2,3,3-Hexafluoropropan-2-yl but-2-enoate

Base Information

• Chemical Name: 1,1,1,2,3,3-Hexafluoropropan-2-yl but-2-enoate
• CAS No.: 135771-94-7
• Molecular Formula: C7H6 F6 O2
• Molecular Weight: 236.114
• Hs Code.: 2916190090
• DSSTox Substance ID: DTXSID00696427
• Mol file: 135771-94-7.mol

Synonyms:1,1,1,2,3,3-hexafluoropropan-2-yl but-2-enoate;DTXSID00696427;RUTVIVOXBXHGGP-UHFFFAOYSA-N;A806984;1,1,1,2,3,3-hexakis(fluoranyl)propan-2-yl but-2-enoate;2-butenoic acid 1,1,1,2,3,3-hexafluoropropan-2-yl ester

Chemical Property of 1,1,1,2,3,3-Hexafluoropropan-2-yl but-2-enoate

Chemical Property:

• Vapor Pressure: 6.6mmHg at 25°C
• Boiling Point: 62-63/115mm
• Flash Point: 29.9°C
• PSA: 26.30000
• Density: 1.3
• LogP: 2.59890
• XLogP3: 3.2
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 8
• Rotatable Bond Count: 4
• Exact Mass: 236.02719840
• Heavy Atom Count: 15
• Complexity: 259

Purity/Quality:

98%Min ^*data from raw suppliers

HexafluoroisopropylCrotonate ^*data from reagent suppliers

Safty Information:

• Pictogram(s): F,Xi
• Hazard Codes: F,Xi

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: CC=CC(=O)OC(C(F)F)(C(F)(F)F)F

Technology Process of 1,1,1,2,3,3-Hexafluoropropan-2-yl but-2-enoate

There total 1 articles about 1,1,1,2,3,3-Hexafluoropropan-2-yl but-2-enoate 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:

2-butenoic acid (3724-65-0) + 1,1,1,3',3',3'-hexafluoro-propanol (920-66-1) → C7H6F6O2 (135771-94-7)

Guidance literature:

With dmap; dicyclohexyl-carbodiimide; In dichloromethane; at 20 ℃; for 12h;

DOI:10.1021/ol4015305

Reference yield: 90.0%

C7H6F6O2 (135771-94-7) + thiophenol (108-98-5) → (R)-1,1,1,3,3,3-hexafluoropropan-2-yl 3-(phenylthio)butanoate (1443455-88-6)

Guidance literature:

With N-((1R,2R)-2-(3-((1R,2R)-2-(dimethylamino)cyclohexyl)thioureido)-1,2-diphenylethyl)-3,5-bis(trifluoromethyl)benzenesulfonamide; In toluene; at 0 ℃; enantioselective reaction; Inert atmosphere; Schlenk technique;

DOI:10.1021/ol4015305

Reference yield: 67.0%

C7H6F6O2 (135771-94-7) + butyraldehyde (123-72-8) + dibenzylamine (103-49-1) → C25H29F6NO2

Guidance literature:

With tris[2-phenylpyridinato-C₂,N]iridium(III); diethyl 2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate; propionic acid; In dichloromethane; at 20 ℃; for 2h; Molecular sieve; Irradiation;

DOI:10.1038/s41586-018-0537-9

upstream raw materials:

2-butenoic acid

1,1,1,3',3',3'-hexafluoro-propanol

Downstream raw materials:

(R)-1,1,1,3,3,3-hexafluoropropan-2-yl 3-(phenylthio)butanoate

Refernces