4-Amino-3-fluorobenzoic acid

Base Information

• Chemical Name: 4-Amino-3-fluorobenzoic acid
• CAS No.: 455-87-8
• Molecular Formula: C7H6FNO2
• Molecular Weight: 155.129
• Hs Code.: 2922499990
• European Community (EC) Number: 207-250-1
• NSC Number: 25758
• DSSTox Substance ID: DTXSID70196540
• Nikkaji Number: J73.840I
• Wikidata: Q72437108
• ChEMBL ID: CHEMBL3278369
• Mol file: 455-87-8.mol

Synonyms:4-Amino-3-fluorobenzoic acid;455-87-8;3-fluoro-4-aminobenzoic acid;BENZOIC ACID, 4-AMINO-3-FLUORO-;4-AMINO-3-FLUOROBENZOICACID;MFCD01660374;4-amino-3-fluorobenzenecarboxylic acid;EINECS 207-250-1;NSC 25758;BRN 2717314;3-14-00-01153 (Beilstein Handbook Reference);4-Amino-3-fluoro-benzoic acid;NSC25758;WLN: ZR BF DVQ;SCHEMBL97816;CHEMBL3278369;DTXSID70196540;BBL103405;CL8101;NSC-25758;STL557215;AKOS005070217;AC-3884;CS-W008331;SB76030;LS-35858;SY007349;A1713;AM20060111;FT-0632157;EN300-52713;3T-0232;J-514359;Z756936498

Chemical Property of 4-Amino-3-fluorobenzoic acid

Chemical Property:

• Appearance/Colour: Fine Needles
• Melting Point: 215-218 °C
• Boiling Point: 320.8 °C at 760 mmHg
• PKA: 4.52±0.10(Predicted)
• Flash Point: 147.8 °C
• PSA: 63.32000
• Density: 1.43 g/cm³
• LogP: 1.68730
• Storage Temp.: Keep in dark place,Inert atmosphere,Room temperature
• Solubility.: Hot Water
• XLogP3: 1
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 1
• Exact Mass: 155.03825660
• Heavy Atom Count: 11
• Complexity: 163

Purity/Quality:

98% ^*data from raw suppliers

4-Amino-3-fluorobenzoic Acid ^*data from reagent suppliers

Safty Information:

• Pictogram(s): Xi
• Hazard Codes: Xi

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: C1=CC(=C(C=C1C(=O)O)F)N

Technology Process of 4-Amino-3-fluorobenzoic acid

There total 7 articles about 4-Amino-3-fluorobenzoic 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: 98.6%

3-fluoro-4-nitrobenzoic acid (403-21-4) → 4-amino-3-fluorobenzoic acid (455-87-8)

Guidance literature:

With palladium on activated charcoal; hydrogen; In tetrahydrofuran; methanol; at 20 ℃; for 15h;

Reference yield: 98.0%

4-cyano-2-fluoroaniline (63069-50-1) → 4-amino-3-fluorobenzoic acid (455-87-8)

Guidance literature:

With sodium hydroxide; In water; at 100 ℃; for 1.5h; Temperature;

Reference yield:

3-fluoro-4-nitrobenzoic acid (403-21-4) + iron (7439-89-6) → 4-amino-3-fluorobenzoic acid (455-87-8)

Guidance literature:

In dichloromethane; water; acetic acid;

upstream raw materials:

3-fluoro-4-nitrobenzoic acid

4-acetamido-3-fluorobenzoic acid

2-fluoro-4-methyl-1-nitrobenzene

m-Fluorotoluene

Downstream raw materials:

4-(9'-cyclopentyl-5'-methyl-6'-oxo-5',6',8',9'-tetrahydrospiro[cyclobutane-1,7'-pyrimido[4,5-b][1,4]diazepine]-2'-ylamino)-3-fluorobenzoic acid

4-(9'-cyclopentyl-5'-methyl-6'-oxo-5',6',8',9'-tetrahydrospiro[cyclopropane-1,7'-pyrimido[4,5-b][1,4]diazepine]-2'-ylamino)-3-fluorobenzoic acid

4-amino-3-fluoro-N-[(1S,5R)-9-methyl-9-azabicyclo[3.3.1]non-7-yI]benzamide

(4-amino-3-fluorophenyl)pyrrolidin-1-ylmethanone

Refernces

• 1、 Dimitriou, Eleni,Jones, Richard H.,Pritchard, Robin G.,Miller, Gavin J.,O'Brien, Matthew. "Gas-liquid flow hydrogenation of nitroarenes: Efficient access to a pharmaceutically relevant pyrrolobenzo[1,4]diazepine scaffold". . p. 6795 - 6803. Retrieved 2018/10/15.
• 2、 Wu, Xinghua,Hu, Longqin. "Design and synthesis of peptide conjugates of phosphoramide mustard as prodrugs activated by prostate-specific antigen". . p. 2697 - 2706. Retrieved 2016/06/08.