3-Chloro-2-fluorocinnamic acid

Base Information

• Chemical Name: 3-Chloro-2-fluorocinnamic acid
• CAS No.: 261762-62-3
• Molecular Formula: C₉H₆ClFO₂
• Molecular Weight: 200.597
• Hs Code.: 2916399090
• European Community (EC) Number: 670-704-6
• DSSTox Substance ID: DTXSID90420753
• Wikidata: Q82232051
• Mol file: 261762-62-3.mol

Synonyms:3-Chloro-2-fluorocinnamic acid;261762-62-3;3-(3-Chloro-2-fluorophenyl)acrylic acid;695187-15-6;(E)-3-(3-chloro-2-fluorophenyl)prop-2-enoic acid;(E)-3-(3-chloro-2-fluorophenyl)acrylic acid;(2E)-3-(3-chloro-2-fluorophenyl)prop-2-enoic acid;MFCD01631392;3-(3-chloro-2-fluorophenyl)prop-2-enoic acid;3-Chloro-2-fluorocinnamicacid;(E)-3-(3-Chloro-2-fluoro-phenyl)prop-2-enoic acid;SCHEMBL6822168;DTXSID90420753;OJNDJHBNODEMSG-SNAWJCMRSA-N;VCB18715;AKOS015848634;JS-4185;CS-0188265;F16447;(E)-3-(3-chloro-2-fluoro-phenyl)-acrylic acid;EN300-1456973;EN300-1984648;2-Propenoic acid, 3-(3-chloro-2-fluorophenyl)-;A818261;(E)-3-(3-chloro-2-fluorophenyl)-2-propenoic acid;(E)-3-(3-chloranyl-2-fluoranyl-phenyl)prop-2-enoic acid

Chemical Property of 3-Chloro-2-fluorocinnamic acid

Chemical Property:

• Vapor Pressure: 8.95E-05mmHg at 25°C
• Refractive Index: 1.604
• Boiling Point: 326.1°C at 760 mmHg
• PKA: 4.14±0.10(Predicted)
• Flash Point: 151°C
• PSA: 37.30000
• Density: 1.42g/cm³
• LogP: 2.57690
• Storage Temp.: 2-8°C
• XLogP3: 2.6
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 2
• Exact Mass: 200.0040353
• Heavy Atom Count: 13
• Complexity: 218

Purity/Quality:

97% ^*data from raw suppliers

3-Chloro-2-fluorocinnamic acid ^*data from reagent suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

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

Technology Process of 3-Chloro-2-fluorocinnamic acid

There total 1 articles about 3-Chloro-2-fluorocinnamic 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:

→ (2E)-3-(3-chloro-2-fluorophenyl)prop-2-enoic acid (261762-62-3,695187-15-6)

Guidance literature:

Reference yield:

methanol (67-56-1) + (2E)-3-(3-chloro-2-fluorophenyl)prop-2-enoic acid (261762-62-3,695187-15-6) → (E)-3-(3-chloro-2-fluoro-phenyl)-acrylic acid methyl ester (695187-14-5)

Guidance literature:

With diazomethyl-trimethyl-silane; In diethyl ether; at 0 - 20 ℃;

Reference yield:

(2E)-3-(3-chloro-2-fluorophenyl)prop-2-enoic acid (261762-62-3,695187-15-6) → (S)-2-amino-4-[(E)-3-(3-chloro-2-fluorophenyl)acryloylamino]butyric acid hydrochloride

Guidance literature:

Multi-step reaction with 2 steps

1.1: N-[(dimethylamino)-3-oxo-1H-1,2,3-triazolo[4,5-b]pyridin-1-yl-methylene]-N-methylmethanaminium hexafluorophosphate; N-ethyl-N,N-diisopropylamine / N,N-dimethyl-formamide / 0.5 h / 0 °C

1.2: 1.25 h

2.1: trifluoroacetic acid / dichloromethane / 24 h / 0 - 20 °C / Reflux

With N-ethyl-N,N-diisopropylamine; trifluoroacetic acid; N-[(dimethylamino)-3-oxo-1H-1,2,3-triazolo[4,5-b]pyridin-1-yl-methylene]-N-methylmethanaminium hexafluorophosphate; In dichloromethane; N,N-dimethyl-formamide;

Downstream raw materials:

(E)-3-(3-chloro-2-fluoro-phenyl)-acrylic acid methyl ester

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