3,4-Difluorohydrocinnamic acid

Base Information

• Chemical Name: 3,4-Difluorohydrocinnamic acid
• CAS No.: 161712-75-0
• Molecular Formula: C9H8F2O2
• Molecular Weight: 186.158
• Hs Code.: 29163990
• European Community (EC) Number: 627-877-8
• DSSTox Substance ID: DTXSID60381226
• Wikidata: Q72462435
• Mol file: 161712-75-0.mol

Synonyms:3,4-Difluorohydrocinnamic acid;161712-75-0;3-(3,4-difluorophenyl)propanoic Acid;3-(3,4-Difluorophenyl)propionic acid;Benzenepropanoic acid, 3,4-difluoro-;MFCD00799520;Benzenepropanoicacid,3,4-difluoro;3-(3,4-difluorophenyl)-propionic acid;SCHEMBL586063;DTXSID60381226;UOZIYCHJMUNLIG-UHFFFAOYSA-N;3-(3,4-difluorophenyl)propanoicAcid;AM9621;3,4-Difluorohydrocinnamic acid, 97%;AKOS000174666;AB07245;JS-4399;NCGC00337149-01;SY016517;FT-0643563;EN300-35591;AB01331221-02;A810285;J-200050

Chemical Property of 3,4-Difluorohydrocinnamic acid

Chemical Property:

• Vapor Pressure: 0.00213mmHg at 25°C
• Melting Point: 49-53 °C(lit.)
• Refractive Index: 1.503
• Boiling Point: 277.7 °C at 760 mmHg
• Flash Point: 121.8 °C
• PSA: 37.30000
• Density: 1.312 g/cm³
• LogP: 1.98200
• Storage Temp.: Sealed in dry,Room Temperature
• XLogP3: 1.9
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 3
• Exact Mass: 186.04923582
• Heavy Atom Count: 13
• Complexity: 185

Purity/Quality:

98%,99%, ^*data from raw suppliers

3-(3,4-Difluorophenyl)propanoicAcid ^*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

Useful:

• Canonical SMILES: C1=CC(=C(C=C1CCC(=O)O)F)F

Technology Process of 3,4-Difluorohydrocinnamic acid

There total 5 articles about 3,4-Difluorohydrocinnamic 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: 100.0%

→ 3-(3,4-difluorophenyl)-propanoic acid (161712-75-0)

Guidance literature:

Reference yield: 78.0%

3-(3,4-difluorophenyl)-2-propenoic acid (152152-17-5) → 3-(3,4-difluorophenyl)-propanoic acid (161712-75-0)

Guidance literature:

With tetra(n-butyl)ammonium hydrogensulfate; In dimethyl sulfoxide; at 20 ℃; for 10h; Electrochemical reaction;

Reference yield:

ethyl 3-(3,4-difluorophenyl)propanoate (803687-25-4) → 3-(3,4-difluorophenyl)-propanoic acid (161712-75-0)

Guidance literature:

With sodium hydroxide; In methanol; water; at 20 ℃; for 1h;

upstream raw materials:

ethyl 3-(3,4-difluorophenyl)acrylate

3,4 difluorobenzaldehyde

ethyl 3-(3,4-difluorophenyl)propanoate

3-(3,4-difluorophenyl)-2-propenoic acid

Downstream raw materials:

5,6-difluoroindan-1-one

4-(R)-benzyl-3-[3-(3,4-difluorophenyl)propionyl]oxazolidine-2-one

3,4-difluorobenzenepropanol

2-[2-(3,4-difluorophenyl)ethyl]-5-(3,5-dimethyl-1,2-oxazol-4-yl)-1-[2-(morpholin-4-yl)ethyl]-1H-benzimidazole

Refernces

• 1、 -. "Method for selective reduction α, β - unsaturated carbonyl compound carbon-carbon double bond (by machine translation)". Paragraph 0059-0062. . Retrieved 2020/06/17.
• 2、 -. "Bicyclic cyclohexylamines and their use as nmda receptor antagonists". Page 53. . Retrieved 2010/02/06.