3,4,5-Trifluorocinnamic acid

Base Information

• Chemical Name: 3,4,5-Trifluorocinnamic acid
• CAS No.: 152152-19-7
• Molecular Formula: C9H5F3O2
• Molecular Weight: 202.133
• Hs Code.: 29163990
• European Community (EC) Number: 622-517-6
• Wikidata: Q76310712
• Mol file: 152152-19-7.mol

Synonyms:3,4,5-Trifluorocinnamic acid;152152-19-7;331245-88-6;(E)-3-(3,4,5-trifluorophenyl)acrylic acid;(E)-3-(3,4,5-trifluorophenyl)prop-2-enoic acid;(2E)-3-(3,4,5-trifluorophenyl)prop-2-enoic acid;TRANS-3,4,5-TRIFLUOROCINNAMIC ACID;3-(3,4,5-trifluorophenyl)prop-2-enoic Acid;MFCD00083529;3,4,5-Trifluorociamic acid;SCHEMBL584606;AMY755;PHIWFMZBVZFEQJ-OWOJBTEDSA-N;STR05002;AKOS005255167;AKOS025310001;AC-9775;CS-W015521;A21716;EN300-137065;EN300-833094;W17252;J-008897;Z2942853536;3,4,5-Trifluorocinnamic acid, 97% (predominantly trans)

Chemical Property of 3,4,5-Trifluorocinnamic acid

Chemical Property:

• Vapor Pressure: 0.00273mmHg at 25°C
• Melting Point: 195-199 °C(lit.)
• Boiling Point: 273.8 °C at 760 mmHg
• PKA: 4.13±0.10(Predicted)
• Flash Point: 119.4 °C
• PSA: 37.30000
• Density: 1.468 g/cm³
• LogP: 2.20170
• Storage Temp.: under inert gas (nitrogen or Argon) at 2-8°C
• XLogP3: 2.2
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 2
• Exact Mass: 202.02416388
• Heavy Atom Count: 14
• Complexity: 230

Purity/Quality:

99% ^*data from raw suppliers

3,4,5-Trifluorocinnamic acid ^*data from reagent suppliers

Safty Information:

• Pictogram(s): Xi
• Hazard Codes: Xi
• Statements: 36/37/38
• Safety Statements: 26-36

MSDS Files:

SDS file from LookChem

Total 1 MSDS from other Authors

Useful:

• Canonical SMILES: C1=C(C=C(C(=C1F)F)F)C=CC(=O)O
• Isomeric SMILES: C1=C(C=C(C(=C1F)F)F)/C=C/C(=O)O

Technology Process of 3,4,5-Trifluorocinnamic acid

There total 1 articles about 3,4,5-Trifluorocinnamic 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: 97.0%

→ 3-(3,4,5-trifluoro-phenyl)-acrylic acid (152152-19-7,331245-88-6)

Guidance literature:

Reference yield:

3-(3,4,5-trifluoro-phenyl)-acrylic acid (152152-19-7,331245-88-6) → 3-(3,4,5-trifluoro-phenyl)-acryloyl chloride (1043546-67-3)

Guidance literature:

With thionyl chloride; In dichloromethane; at 20 ℃; for 2.08h; Reflux;

Reference yield:

3-(3,4,5-trifluoro-phenyl)-acrylic acid (152152-19-7,331245-88-6) + C21H30N4O (1380344-31-9) → C30H33F3N4O2

Guidance literature:

With triethylamine; bromo-tris(1-pyrrolidinyl)phosphonium hexafluorophosphate;

DOI:10.1016/j.bmcl.2011.09.113

Downstream raw materials:

3-(3,4,5-trifluoro-phenyl)-acryloyl chloride

Refernces