3-Fluorophthalic acid

Base Information

• Chemical Name: 3-Fluorophthalic acid
• CAS No.: 1583-67-1
• Molecular Formula: C8H5FO4
• Molecular Weight: 184.124
• Hs Code.: 29173990
• European Community (EC) Number: 216-433-5
• NSC Number: 402999
• UNII: 5N469ZY8M2
• DSSTox Substance ID: DTXSID60935884
• Nikkaji Number: J206.823K
• Wikidata: Q72476566
• ChEMBL ID: CHEMBL1161937
• Mol file: 1583-67-1.mol

Synonyms:3-Fluorophthalic acid;1583-67-1;3-Fluoro-1,2-benzenedicarboxylic acid;1,2-Benzenedicarboxylic acid, 3-fluoro-;3-fluorobenzene-1,2-dicarboxylic acid;1,2-Benzenedicarboxylic acid, fluoro-;3-Fluorophthalic acid, 98%;MFCD00039524;NSC-402999;3-fluorophthalate;3-fluorophtalic acid;NSC402999;Phthalic acid, 3-fluoro-;SCHEMBL335939;CHEMBL1161937;BBCQSMSCEJBIRD-UHFFFAOYSA-;DTXSID60935884;5N469ZY8M2;AMY28271;BBL100274;STL553839;TD1019;AKOS005206827;AC-9811;CS-W007402;PS-6605;SY017693;F0353;FT-0612058

Chemical Property of 3-Fluorophthalic acid

Chemical Property:

• Appearance/Colour: White to light yellow crystal powder
• Vapor Pressure: 4.63E-06mmHg at 25°C
• Melting Point: 175-177 °C(lit.)
• Boiling Point: 367.9 °C at 760 mmHg
• PKA: 2.32±0.10(Predicted)
• Flash Point: 176.3 °C
• PSA: 74.60000
• Density: 1.551 g/cm³
• LogP: 1.22210
• Storage Temp.: Store below +30°C.
• Water Solubility.: Soluble in water
• XLogP3: 1
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 2
• Exact Mass: 184.01718680
• Heavy Atom Count: 13
• Complexity: 228

Purity/Quality:

98% ^*data from raw suppliers

3-Fluorophthalic acid ^*data from reagent suppliers

Safty Information:

• Pictogram(s): Xi
• Hazard Codes: Xi
• Statements: 36/37/38
• Safety Statements: 26-37/39

MSDS Files:

SDS file from LookChem

Total 1 MSDS from other Authors

Useful:

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

Technology Process of 3-Fluorophthalic acid

There total 7 articles about 3-Fluorophthalic 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: 62.2%

→ 3-fluorophthalic acid (1583-67-1)

Guidance literature:

With potassium permanganate; In water; for 12h; Sonication;

Reference yield: 62.0%

3-fluoro-o-xylene (443-82-3) → 3-fluorophthalic acid (1583-67-1)

Guidance literature:

With potassium permanganate; In water; at 20 ℃; for 12h; Sonication;

DOI:10.1002/anie.201906514

Reference yield: 47.0%

1-Fluoronaphthalene (321-38-0) → 3-fluorophthalic acid (1583-67-1)

Guidance literature:

With potassium permanganate;

upstream raw materials:

3-fluorophthalic anhydride

1-Fluoronaphthalene

3-fluoro-o-xylene

2,3-Dimethylaniline

Refernces

• 1、 Todorovic, Mihajlo,Schwab, Katerina D.,Zeisler, Jutta,Zhang, Chengcheng,Bénard, Francois,Perrin, David M.. "Fluorescent Isoindole Crosslink (FlICk) Chemistry: A Rapid, User-friendly Stapling Reaction". supporting information. p. 14120 - 14124. Retrieved 2019/07/31.
• 2、 Warrener, Ronald N.,Liu, Ligong,Russell, Richard A.. "A concise, regio and stereoselective route to fluorinated protoberberines via tandem addition-cyclisation reactions of phthalide anions with 3,4-dihydroisoquinolines". . p. 7485 - 7496. Retrieved 2007/10/03.