3-Fluoro-5-methylbenzoic acid

Base Information

• Chemical Name: 3-Fluoro-5-methylbenzoic acid
• CAS No.: 518070-19-4
• Molecular Formula: C8H7FO2
• Molecular Weight: 154.141
• Hs Code.: 2916399090
• European Community (EC) Number: 921-093-2,629-963-0
• DSSTox Substance ID: DTXSID20380937
• Nikkaji Number: J3.223.363E
• Wikidata: Q72474452
• Mol file: 518070-19-4.mol

Synonyms:3-Fluoro-5-methylbenzoic acid;518070-19-4;3-Fluoro-5-methylbenzoicacid;BENZOIC ACID, 3-FLUORO-5-METHYL-;MFCD03094313;3-fluoro-5-methyl-benzoic acid;5-Fluoro-m-toluic acid;SCHEMBL1056148;DTXSID20380937;XPUFVYIUPYNLPD-UHFFFAOYSA-N;BBL101951;STL555748;AKOS005256263;AB13316;AC-3979;CS-W003001;FS-2197;SY019007;5-(TRIFLUOROMETHYL)-2-DEOXYCYTIDINE;A7628;AM20060121;FT-0649591;EN300-91293;J-512530;Z1201622041

Chemical Property of 3-Fluoro-5-methylbenzoic acid

Chemical Property:

• Appearance/Colour: white powder
• Vapor Pressure: 0.000144mmHg at 25°C
• Melting Point: 141-143℃
• Refractive Index: 1.582
• Boiling Point: 266.209 °C at 760 mmHg
• PKA: 3.93±0.10(Predicted)
• Flash Point: 114.799 °C
• PSA: 37.30000
• Density: 1.259 g/cm³
• LogP: 1.83230
• Storage Temp.: Sealed in dry,Room Temperature
• Water Solubility.: Soluble in water (25 deg C)
• XLogP3: 1.9
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 1
• Exact Mass: 154.04300762
• Heavy Atom Count: 11
• Complexity: 158

Purity/Quality:

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

3-Fluoro-5-methylbenzoicAcid ^*data from reagent suppliers

Safty Information:

• Pictogram(s): Xi
• Hazard Codes: Xi

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: CC1=CC(=CC(=C1)F)C(=O)O
• Uses: 3-Fluoro-5-methylbenzoic Acid is an intermediate used to prepare five-membered heterocyclic compound as mGluR5 receptor antagonists.

Technology Process of 3-Fluoro-5-methylbenzoic acid

There total 2 articles about 3-Fluoro-5-methylbenzoic 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%

methyl 3-fluoro-5-methylbenzoate (660416-38-6) → 3-fluoro-5-methylbenzoic acid (518070-19-4)

Guidance literature:

methyl 3-fluoro-5-methylbenzoate; With lithium hydroxide; water; In tetrahydrofuran; at 75 ℃; for 2h;

With hydrogenchloride; In water; pH=2;

Reference yield: 91.0%

1-fluoro-3-iodo-5-methylbenzene (491862-84-1) + potassium formate (590-29-4) → 3-fluoro-5-methylbenzoic acid (518070-19-4)

Guidance literature:

With [PhCOPd(PtBu₃)I]; dtbpf; In 2-methyltetrahydrofuran; at 80 ℃; for 18h; Inert atmosphere;

DOI:10.1021/ja3114032

Reference yield: 100.0%

3-fluoro-5-methylbenzoic acid (518070-19-4) → 5-fluoroisophthalic acid (1583-66-0)

Guidance literature:

3-fluoro-5-methylbenzoic acid; With potassium permanganate; In water; for 12h; Heating / reflux;

With hydrogenchloride; In water; at 25 ℃;

upstream raw materials:

methyl 3-fluoro-5-methylbenzoate

1-fluoro-3-iodo-5-methylbenzene

potassium formate

Downstream raw materials:

5-fluoro-3-methyl-2-nitrobenzoic acid

5-fluoroisophthalic acid

methyl 5-fluoro-3-methyl-2-nitrobenzoate

methyl 2-amino-5-fluoro-3-methylbenzoate

Refernces

• 1、 -. "NEW COMPOUNDS". Page 100-101. . Retrieved 2010/02/06.