(5-fluoro-2-methyl-1H-inden-3-yl)acetic acid

Base Information

• Chemical Name: (5-fluoro-2-methyl-1H-inden-3-yl)acetic acid
• CAS No.: 32004-66-3
• Molecular Formula: C12H11FO2
• Molecular Weight: 206.217
• Hs Code.: 2916399090
• European Community (EC) Number: 250-891-7,924-772-1
• UNII: VZD5DN5H64
• DSSTox Substance ID: DTXSID20185848
• Nikkaji Number: J278.219G
• Wikidata: Q72474627
• Mol file: 32004-66-3.mol

Synonyms:32004-66-3;(5-fluoro-2-methyl-1H-inden-3-yl)acetic acid;2-(5-fluoro-2-methyl-1H-inden-3-yl)acetic acid;5-Fluoro-2-methyl-1H-indene-3-acetic acid;2-(6-fluoro-2-methyl-3H-inden-1-yl)acetic acid;5-Fluoro-2-methylindene-3-acetic acid;VZD5DN5H64;EINECS 250-891-7;UNII-VZD5DN5H64;C12H11FO2;1H-Indene-3-acetic acid, 5-fluoro-2-methyl-;MFCD01076194;5-fluoro-2-methyl-3-indenyl-acetic acid;2-(5-Fluoro-2-methyl-3-indenyl)acetic Acid;SCHEMBL1387817;DTXSID20185848;QDDPPRDVFIJASZ-UHFFFAOYSA-N;AMY13613;C12-H11-F-O2;AKOS005073629;AB88002;CS-W015329;SS-2964;5-fluoro-2-methyl-3-indenylacetic acid;5-fluoro-2-methylinden-3-yl acetic acid;SY253105;2-Methyl-5-fluoro-1H-indene-3-acetic acid;FT-0649058;3-(Carboxymethyl)-5-fluoro-2-methyl-1H-indene;A821095;INDENE-3-ACETIC ACID, 5-FLUORO-2-METHYL-;W-110810;2-(6-fluoranyl-2-methyl-3H-inden-1-yl)ethanoic acid

Chemical Property of (5-fluoro-2-methyl-1H-inden-3-yl)acetic acid

Chemical Property:

• Vapor Pressure: 0mmHg at 25°C
• Refractive Index: 1.567
• Boiling Point: 344.499 °C at 760 mmHg
• PKA: 4.30±0.10(Predicted)
• Flash Point: 162.148 °C
• PSA: 37.30000
• Density: 1.256 g/cm³
• LogP: 2.63000
• Storage Temp.: 2-8°C
• XLogP3: 1.7
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 2
• Exact Mass: 206.07430775
• Heavy Atom Count: 15
• Complexity: 309

Purity/Quality:

99.9% ^*data from raw suppliers

(5-Fluoro-2-methyl-1H-inden-3-yl)acetic acid ^*data from reagent suppliers

Safty Information:

• Pictogram(s): Xi
• Hazard Codes: Xi

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: CC1=C(C2=C(C1)C=CC(=C2)F)CC(=O)O

Technology Process of (5-fluoro-2-methyl-1H-inden-3-yl)acetic acid

There total 12 articles about (5-fluoro-2-methyl-1H-inden-3-yl)acetic 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: 98.0%

5-fluoro-2-methyl-1H-indene + chloroacetic acid (79-11-8) → 5-fluoro-2-methyl-1H-indene-3-acetic acid (32004-66-3)

Guidance literature:

With aluminum (III) chloride; In chloroform; at 0 - 20 ℃; for 4h; Solvent;

Reference yield: 52.0%

6-fluoro-2-methylindanone (37794-19-7) + ethyl bromoacetate (105-36-2) → 5-fluoro-2-methyl-1H-indene-3-acetic acid (32004-66-3)

Guidance literature:

6-fluoro-2-methylindanone; ethyl bromoacetate; With iodine; zinc; In tetrahydrofuran; at 60 ℃; for 4h;

With sodium hydroxide; In methanol; at 20 ℃;

DOI:10.1016/j.ejmech.2018.12.036

Reference yield:

6-fluoro-2-methyl-1H-inden-1-one + ethyl bromoacetate (105-36-2) → 5-fluoro-2-methyl-1H-indene-3-acetic acid (32004-66-3)

Guidance literature:

6-fluoro-2-methyl-1H-inden-1-one; ethyl bromoacetate; With iodine; zinc; In tetrahydrofuran; for 4.5h; Inert atmosphere; Reflux;

With sodium hydroxide; In methanol; at 20 ℃;

DOI:10.1016/j.ejmech.2021.113542

upstream raw materials:

6-fluoro-2-methylindanone

cyanoacetic acid

(E)-3-(4-fluorophenyl)-2-methylacrylic acid

3-(4-fluorophenyl)-2-methylpropanoic acid

Downstream raw materials:

5-fluoro-2-methyl-1-(4-methylsulfanylbenzylidene)-3-indenylacetic acid

sulindac sulfide

Sulindac

Refernces

• 1、 -. "O-carborane derivative, synthesis method and application thereof". Paragraph 0012; 0021-0022. . Retrieved 2020/06/17.
• 2、 -. "COMPOUNDS, COMPOSITIONS AND METHODS OF TREATING CANCER". . . Retrieved 2017/07/06.