2,5-Bis(trifluoromethyl)benzoic acid

Base Information

• Chemical Name: 2,5-Bis(trifluoromethyl)benzoic acid
• CAS No.: 42580-42-7
• Molecular Formula: C9H4F6O2
• Molecular Weight: 258.12
• Hs Code.: 29163990
• European Community (EC) Number: 630-054-6
• DSSTox Substance ID: DTXSID60352951
• Nikkaji Number: J267.318E
• Wikidata: Q27128435
• Metabolomics Workbench ID: 61231
• Mol file: 42580-42-7.mol

Synonyms:2,5-Bis(trifluoromethyl)benzoic acid;42580-42-7;2,5-di(trifluoromethyl)benzoic acid;2,5-bis(trifluoroformyl)benzoic acid;MFCD00013249;SCHEMBL503272;CHEBI:60697;DTXSID60352951;2,5-Bis(trifluoromethyl)benzoicacid;CK2222;2,5-bis-trifluoromethyl-benzoic acid;AKOS005254635;AM61534;CS-W010163;PS-7387;AC-26003;Benzoic acid, 2,5-bis(trifluoromethyl)-;2,5-Bis(trifluoromethyl)benzoic acid, 98%;FT-0610262;A20166;EN300-7400846;Q27128435

Chemical Property of 2,5-Bis(trifluoromethyl)benzoic acid

Chemical Property:

• Appearance/Colour: white to light yellow crystal powder
• Vapor Pressure: 0.0128mmHg at 25°C
• Melting Point: 78-80 °C(lit.)
• Refractive Index: 1.424
• Boiling Point: 248.5 °C at 760 mmHg
• PKA: 2.80±0.36(Predicted)
• Flash Point: 104.1 °C
• PSA: 37.30000
• Density: 1.527 g/cm³
• LogP: 3.42240
• Storage Temp.: Sealed in dry,Room Temperature
• XLogP3: 3.2
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 8
• Rotatable Bond Count: 1
• Exact Mass: 258.01154834
• Heavy Atom Count: 17
• Complexity: 295

Purity/Quality:

97% ^*data from raw suppliers

2,5-Bis(trifluoromethyl)benzoic 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

Useful:

• Canonical SMILES: C1=CC(=C(C=C1C(F)(F)F)C(=O)O)C(F)(F)F
• Uses: 2,5-Bis(trifluoromethyl)benzoic acid may be used in chemical synthesis.

Technology Process of 2,5-Bis(trifluoromethyl)benzoic acid

There total 2 articles about 2,5-Bis(trifluoromethyl)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: 93.0%

carbon dioxide (124-38-9,18923-20-1) + 1,4-bis(trifluoromethyl)benzene (433-19-2) → 2,5-bis(trifluoromethyl)benzoic acid (42580-42-7)

Guidance literature:

With n-butyllithium; 2,2,6,6-tetramethylpiperidinyl-lithium; In tetrahydrofuran; at -75 ℃; for 2h;

DOI:10.1002/(SICI)1521-3765(19980710)4:7<1281::AID-CHEM1281>3.0.CO;2-I

Reference yield:

→ 2,5-bis(trifluoromethyl)benzoic acid (42580-42-7)

Guidance literature:

Reference yield: 91.0%

2,5-bis(trifluoromethyl)benzoic acid (42580-42-7) + 2,2′,3,3′,4,4′-hexa-O-trimethylsilyl-α,α′-D-trehalose → 6,6'-bis(O-2,5-ditrifluoromethylbenzoyl)-2,3,4,2',3',4'-hexakis(o-trimethylsilyl)-α,α-trehalose

Guidance literature:

With dmap; In dichloromethane; at 0 - 20 ℃;

DOI:10.1016/j.bmc.2020.115564

upstream raw materials:

carbon dioxide

1,4-bis(trifluoromethyl)benzene

Downstream raw materials:

2,5-Bis(trifluoromethyl)benzoylguanidine hydrochloride

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