Methyl 2-bromo-3,3,3-trifluoropropanoate

Base Information

• Chemical Name: Methyl 2-bromo-3,3,3-trifluoropropanoate
• CAS No.: 113816-36-7
• Molecular Formula: C4H4 Br F3 O2
• Molecular Weight: 220.97
• Hs Code.: 2915900090
• European Community (EC) Number: 810-723-0
• DSSTox Substance ID: DTXSID20382057
• Mol file: 113816-36-7.mol

Synonyms:113816-36-7;methyl 2-bromo-3,3,3-trifluoropropanoate;Methyl 2-bromo-3,3,3-trifluoropropionate;Methyl-2-bromo-3,3,3-trifluoropropionate;SCHEMBL8948329;Propanoic acid, 2-bromo-3,3,3-trifluoro-, methyl ester;DTXSID20382057;BFNLYVZMYOKODI-UHFFFAOYSA-N;MFCD04038319;AKOS015833936;methyl2-bromo-3,3,3-trifluoropropanoate;FT-0676845;H10412;A803098;2-bromo-3,3,3-trifluoropropanoic acid methyl ester;J-003029;methyl 2-bromanyl-3,3,3-tris(fluoranyl)propanoate

Chemical Property of Methyl 2-bromo-3,3,3-trifluoropropanoate

Chemical Property:

• Vapor Pressure: 10.4mmHg at 25°C
• Refractive Index: 1.392
• Boiling Point: 128.9°Cat760mmHg
• Flash Point: 31.7°C
• PSA: 26.30000
• Density: 1.726g/cm³
• LogP: 1.48520
• XLogP3: 2.1
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 2
• Exact Mass: 219.93468
• Heavy Atom Count: 10
• Complexity: 133

Purity/Quality:

97% ^*data from raw suppliers

Methyl2-bromo-3,3,3-trifluoropropionate ^*data from reagent suppliers

Safty Information:

• Hazard Codes: Xi
• Statements: 36/37/38
• Safety Statements: 26-36/37/39

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: COC(=O)C(C(F)(F)F)Br

Technology Process of Methyl 2-bromo-3,3,3-trifluoropropanoate

There total 1 articles about Methyl 2-bromo-3,3,3-trifluoropropanoate 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: 82.0%

1-(trimethylsiloxy)-1-methoxy-3,3,3-trifluoro-1-propene (93885-05-3) → methyl 2-bromo-3,3,3-trifluoropropanoate (113816-36-7)

Guidance literature:

With bromine;

DOI:10.1246/cl.1987.1971

Reference yield: 76.0%

benzaldehyde (100-52-7) + methyl 2-bromo-3,3,3-trifluoropropanoate (113816-36-7) → methyl 3,3,3-trifluoro-2-(hydroxy(phenyl)methyl)propanoate (93247-33-7)

Guidance literature:

With iodine; zinc; In 1,4-dioxane; for 6h; Ambient temperature;

DOI:10.1246/cl.1987.1971

Reference yield: 56.0%

(E)-2-methoxy-5-(((2,4,6-trimethoxystyryl)sulfonyl)methyl)aniline (592542-50-2) + methyl 2-bromo-3,3,3-trifluoropropanoate (113816-36-7) → (E)-methyl 3'',3'',3''-trifluoro-2-(2-methoxy-5-((2',4',6'-trimethoxystyrylsulfonyl)methyl)phenylamino)propanoate (1330633-91-4)

Guidance literature:

methyl 2-bromo-3,3,3-trifluoropropanoate; With sodium acetate; In ethanol; for 0.166667h; Inert atmosphere; Reflux;

(E)-2-methoxy-5-(((2,4,6-trimethoxystyryl)sulfonyl)methyl)aniline; In ethanol; for 48h; Inert atmosphere; Reflux;

DOI:10.1021/jm200570p

upstream raw materials:

1-(trimethylsiloxy)-1-methoxy-3,3,3-trifluoro-1-propene

Downstream raw materials:

methyl 3,3,3-trifluoro-2-(hydroxy(phenyl)methyl)propanoate

methyl β,β-difluoroacrylate

(E)-methyl 3'',3'',3''-trifluoro-2-(2-methoxy-5-((2',4',6'-trimethoxystyrylsulfonyl)methyl)phenylamino)propanoate