2-Fluoro-3-(methoxycarbonyl)benzoic acid

Base Information

• Chemical Name: 2-Fluoro-3-(methoxycarbonyl)benzoic acid
• CAS No.: 914301-44-3
• Molecular Formula: C9H7FO4
• Molecular Weight: 198.151
• Hs Code.: 2917399590
• DSSTox Substance ID: DTXSID10582089
• Nikkaji Number: J2.794.829D
• Wikidata: Q82473411
• Mol file: 914301-44-3.mol

Synonyms:2-Fluoro-3-(methoxycarbonyl)benzoic acid;914301-44-3;2-fluoro-3-methoxycarbonylbenzoic acid;1,3-BENZENEDICARBOXYLIC ACID, 2-FLUORO-, 1-METHYL ESTER;2-Fluoro-3-(methoxycarbonyl)benzoicacid;SCHEMBL2134625;DTXSID10582089;GHBSBSSHCNIRTB-UHFFFAOYSA-N;AMY33603;MFCD12406363;AKOS016011283;SB12000;AS-50916;CS-0051908;P11458;A856141

Chemical Property of 2-Fluoro-3-(methoxycarbonyl)benzoic acid

Chemical Property:

• Boiling Point: 346.8±32.0 °C(Predicted)
• PKA: 2.90±0.10(Predicted)
• PSA: 63.60000
• Density: 1.375±0.06 g/cm3(Predicted)
• LogP: 1.31050
• Storage Temp.: 2-8°C
• XLogP3: 1.2
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 3
• Exact Mass: 198.03283686
• Heavy Atom Count: 14
• Complexity: 241

Purity/Quality:

97% ^*data from raw suppliers

2-?Fluoro-?3-?(methoxycarbonyl)?benzoicAcid ^*data from reagent suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: COC(=O)C1=CC=CC(=C1F)C(=O)O
• Uses: 2-?Fluoro-?3-?(methoxycarbonyl)?benzoic Acid is a reagent used in the preparation of aromatic amides and artificial hybrid helices.

Technology Process of 2-Fluoro-3-(methoxycarbonyl)benzoic acid

There total 6 articles about 2-Fluoro-3-(methoxycarbonyl)benzoic 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: 75.0%

2-fluoro-isophthalic acid dimethyl ester (723334-03-0) → 2-fluoroisophthalic acid monomethyl ester (914301-44-3)

Guidance literature:

2-fluoro-isophthalic acid dimethyl ester; With potassium hydroxide; In methanol; at 20 ℃; for 40h;

With hydrogenchloride; In water; at 0 ℃; for 2h;

Reference yield: 47.0%

2-fluoro-isophthalic acid dimethyl ester (723334-03-0) → 2-fluoroisophthalic acid monomethyl ester (914301-44-3) + 2-fluoro-isophthalic acid (1583-65-9)

Guidance literature:

With lithium hydroxide; In tetrahydrofuran; methanol; for 48h;

DOI:10.1021/jm051222g

Reference yield: 40.0%

methanol (67-56-1) + 2-fluoro-isophthalic acid (1583-65-9) → 2-fluoroisophthalic acid monomethyl ester (914301-44-3)

Guidance literature:

With sulfuric acid; at 20 ℃; for 48h;

DOI:10.1021/jm051222g

upstream raw materials:

methanol

2-fluoro-isophthalic acid

2-fluoro-isophthalic acid dimethyl ester

2-fluoro-m-xylene

Downstream raw materials:

methyl 3-((tert-butoxycarbonyl)amino)-2-fluorobenzoate

3-amino-2-fluorobenzoic acid trifluoroacetate

C₃₇H₄₇F₃N₄O₃

C₆₅H₈₁F₅N₆O₆