3-Chloro-2,4,5-trifluorobenzoic acid

Base Information

• Chemical Name: 3-Chloro-2,4,5-trifluorobenzoic acid
• CAS No.: 101513-77-3
• Molecular Formula: C7H2ClF3O2
• Molecular Weight: 210.54
• Hs Code.: 29163990
• European Community (EC) Number: 630-223-4
• DSSTox Substance ID: DTXSID30370187
• Nikkaji Number: J2.543.873F
• Wikidata: Q72460047
• Mol file: 101513-77-3.mol

Synonyms:3-Chloro-2,4,5-trifluorobenzoic acid;101513-77-3;2,4,5-Trifluoro-3-chlorobenzoic acid;Benzoic acid, 3-chloro-2,4,5-trifluoro-;MFCD00153101;C7H2ClF3O2;3-chloro-2,4,5-trifluoro-benzoic Acid;3-Chloro-2,4,5-trifluorobenzoicacid;SCHEMBL2434231;AMY7569;DTXSID30370187;KBESHLYCSZINAJ-UHFFFAOYSA-N;BCP16346;2,4,5-Trifluoro-3-chlorobenzoicacid;3-chloro-2,4,5trifluorobenzoic acid;AKOS005063827;AC-3937;CS-W015097;3-chloro-2,4,5,-trifluorobenzoic acid;AS-14531;SY022953;C2261;FT-0602382;3-Chloro-2,4,5-trifluorobenzoic acid, 97%;A19528;EN300-344229;J-512179

Chemical Property of 3-Chloro-2,4,5-trifluorobenzoic acid

Chemical Property:

• Appearance/Colour: white to light yellow powder
• Vapor Pressure: 0.00306mmHg at 25°C
• Melting Point: 112-116 °C
• Boiling Point: 272 °C at 760 mmHg
• PKA: 2.50±0.10(Predicted)
• Flash Point: 118.3 °C
• PSA: 37.30000
• Density: 1.663 g/cm³
• LogP: 2.45550
• Storage Temp.: Keep in dark place,Sealed in dry,Room Temperature
• XLogP3: 2.4
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 1
• Exact Mass: 209.9695415
• Heavy Atom Count: 13
• Complexity: 214

Purity/Quality:

98% ^*data from raw suppliers

3-Chloro-2,4,5-trifluorobenzoic acid ^*data from reagent suppliers

Safty Information:

• Pictogram(s): Xi
• Hazard Codes: Xi
• Statements: 36/37/38-R36/37/38
• Safety Statements: 37/39-26-26 37/39-36-S37/39-S26-24/25

MSDS Files:

SDS file from LookChem

Total 1 MSDS from other Authors

Useful:

• Canonical SMILES: C1=C(C(=C(C(=C1F)F)Cl)F)C(=O)O
• Uses: 3-Chloro-2,4,5-trifluorobenzoic Acid is a useful synthetic intermediate. It can be used to synthesize 3-hydroxyquinazoline-2,4-diones as antibacterial agents.

Technology Process of 3-Chloro-2,4,5-trifluorobenzoic acid

There total 10 articles about 3-Chloro-2,4,5-trifluorobenzoic 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: 98.5%

3-chloro-2,4,5-trifluorobenzonitrile → 3-Chloro-2,4,5-trifluorobenzoic acid (101513-77-3)

Guidance literature:

With sodium hydroxide; at 60 ℃; for 5h; Time;

Reference yield: 89.2%

cupric chloride + 3-amino-2,4,5-trifluorobenzoic acid (119385-80-7) → 3-Chloro-2,4,5-trifluorobenzoic acid (101513-77-3)

Guidance literature:

With hydrogenchloride; sodium nitrite; In water; toluene;

Reference yield: 79.0%

3-amino-2,4,5-trifluorobenzoic acid (119385-80-7) → 3-Chloro-2,4,5-trifluorobenzoic acid (101513-77-3)

Guidance literature:

With tert.-butylnitrite; copper(l) chloride; In acetonitrile; at 60 ℃; for 1.16667h;

DOI:10.1016/j.bmcl.2020.127428

upstream raw materials:

3-amino-2,4,5-trifluorobenzoic acid

2,4,5-trifluorobenzoic acid

1,2,4-trifluorobenzene

1,2,4-trifluoro-3-nitrobenzene

Downstream raw materials:

3-chloro-2,4,5-trifluoro-6-nitrobenzoic acid

N-tert-butoxy-3-chloro-2,4,5-trifluoro-benzamide

3-chloro-2,4,5-trifluoro-benzoic acid ethyl ester

3-Chloro-2,4,5-trifluorobenzoyl chloride

Refernces

• 1、 -. "Preparation method of 3-chloro-2,4,5-trifluorobenzoic acid". Paragraph 5; 6. . Retrieved 2019/12/29.
• 2、 -. "Spiro compound". . . Retrieved 2008/06/13.