2-Fluoro-6-iodobenzoic acid

Base Information

• Chemical Name: 2-Fluoro-6-iodobenzoic acid
• CAS No.: 111771-08-5
• Molecular Formula: C7H4FIO2
• Molecular Weight: 266.01
• Hs Code.: 29163990
• European Community (EC) Number: 627-284-4
• DSSTox Substance ID: DTXSID30369834
• Nikkaji Number: J1.176.411H
• Wikidata: Q72473559
• Mol file: 111771-08-5.mol

Synonyms:2-Fluoro-6-iodobenzoic acid;111771-08-5;Benzoic acid, 2-fluoro-6-iodo-;MFCD00042289;2-Fluoro-6-Iodobenzoicacid;Maybridge3_007452;2-fluoro-6-iodo benzoic acid;2-fluoro-6-iodo-benzoic acid;SCHEMBL1265740;DTXSID30369834;CYCXAPWOBWWNRK-UHFFFAOYSA-N;HMS1452D13;2-Fluoro-6-iodobenzoic acid, 97%;CK2178;AKOS015853409;CCG-255872;CS-W012433;PS-7324;IDI1_018839;SY017830;AM20060372;F0796;FT-0612390;EN300-107768;J-509486;Z1269210908;InChI=1/C7H4FIO2/c8-4-2-1-3-5(9)6(4)7(10)11/h1-3H,(H,10,11

Chemical Property of 2-Fluoro-6-iodobenzoic acid

Chemical Property:

• Appearance/Colour: yellow to light brown powder
• Vapor Pressure: 0.000463mmHg at 25°C
• Melting Point: 123-126 °C(lit.)
• Boiling Point: 301.556 °C at 760 mmHg
• PKA: 1.93±0.10(Predicted)
• Flash Point: 136.176 °C
• PSA: 37.30000
• Density: 2.074 g/cm³
• LogP: 2.12850
• Storage Temp.: Keep in dark place,Sealed in dry,Room Temperature
• Sensitive.: Light Sensitive
• Solubility.: soluble in Methanol
• XLogP3: 2.2
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 1
• Exact Mass: 265.92401
• Heavy Atom Count: 11
• Complexity: 163

Purity/Quality:

98% ^*data from raw suppliers

2-Fluoro-6-iodobenzoic Acid ^*data from reagent suppliers

Safty Information:

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

MSDS Files:

SDS file from LookChem

Total 1 MSDS from other Authors

Useful:

• Canonical SMILES: C1=CC(=C(C(=C1)I)C(=O)O)F
• Uses: 2-Fluoro-6-iodobenzoic acid may be used for the synthesis of fluoro-substituted benzoyl chlorides. It may be used for the one-pot regioselective synthesis of isocoumarins.

Technology Process of 2-Fluoro-6-iodobenzoic acid

There total 6 articles about 2-Fluoro-6-iodobenzoic 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: 95.0%

carbon dioxide (124-38-9,18923-20-1) + 1-Fluoro-3-iodobenzene (1121-86-4) → 2-fluoro-6-iodobenzoic acid (111771-08-5)

Guidance literature:

With lithium diisopropyl amide; In tetrahydrofuran; hexane; at -75 ℃;

DOI:10.1002/1099-0690(200210)2002:19<3351::AID-EJOC3351>3.0.CO;2-I

Reference yield: 80.0%

o-fluoro-benzoic acid (445-29-4) → 2-fluoro-6-iodobenzoic acid (111771-08-5)

Guidance literature:

With [bis(acetoxy)iodo]benzene; iodine; palladium diacetate; In N,N-dimethyl-formamide; at 100 ℃; for 24h;

DOI:10.1002/anie.200705613

Reference yield: 48.0%

carbon dioxide (124-38-9,18923-20-1) + 1-bromo-2-fluoro-6-iodobenzene (851368-08-6) → 2-bromo-6-fluorobenzoic acid (2252-37-1) + 2-fluoro-6-iodobenzoic acid (111771-08-5)

Guidance literature:

1-bromo-2-fluoro-6-iodobenzene; With n-butyllithium; In diethyl ether; hexane; at -100 ℃; for 0.25h;

carbon dioxide; In diethyl ether; hexane;

DOI:10.1055/s-2005-861787

upstream raw materials:

carbon dioxide

1-Fluoro-3-iodobenzene

1-bromo-2-fluoro-6-iodobenzene

o-fluoro-benzoic acid

Downstream raw materials:

2-fluoro-6-iodobenzoyl chloride

methyl 2-fluoro-6-iodobenzoate

5-(2-fluoro-6-iodophenyl)-3-methyl-1,2,4-oxadiazole

tert-butyl (1R)-1-[3,3'-difluoro-2'-(3-methyl-1,2,4-oxadiazol-5-yl)-1,1'-biphenyl-4-yl]-ethylcarbamate