3,4-Difluorobenzoic acid

Base Information

• Chemical Name: 3,4-Difluorobenzoic acid
• CAS No.: 455-86-7
• Molecular Formula: C7H4F2O2
• Molecular Weight: 158.104
• Hs Code.: 29163900
• European Community (EC) Number: 207-249-6
• NSC Number: 190686
• UNII: J5J3RFV8N6
• DSSTox Substance ID: DTXSID60196539
• Nikkaji Number: J150.069D
• Wikidata: Q72462506
• Mol file: 455-86-7.mol

Synonyms:3,4-Difluorobenzoic acid;455-86-7;Benzoic acid, 3,4-difluoro-;MFCD00011672;3,4-difluoro-benzoic acid;EINECS 207-249-6;NSC 190686;NSC-190686;3,4-Difluorobenzoicacid;3,4-Dichloropnenol;NSC190686;J5J3RFV8N6;SCHEMBL27151;DTXSID60196539;3,4-Difluorobenzoic acid, 98%;CK2210;STK802568;AKOS000121204;AC-6252;BS-3870;CS-W009127;SY005367;A1712;AM20040508;D1908;FT-0614279;EN300-18968;3,4-Difluorobenzoic acid, purum, >=98.0% (T);AN-652/40227387;Q-200340;F0001-1233;Z104341246

Chemical Property of 3,4-Difluorobenzoic acid

Chemical Property:

• Appearance/Colour: white to light yellow crystal powder
• Vapor Pressure: 0.00766mmHg at 25°C
• Melting Point: 120-125 °C(lit.)
• Boiling Point: 257 °C at 760 mmHg
• PKA: 3.80±0.10(Predicted)
• Flash Point: 109.2 °C
• PSA: 37.30000
• Density: 1.432 g/cm³
• LogP: 1.66300
• Storage Temp.: Store below +30°C.
• Solubility.: Chloroform (Slightly), Methanol (Slightly)
• Water Solubility.: slightly soluble in cold water
• XLogP3: 1.8
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 1
• Exact Mass: 158.01793569
• Heavy Atom Count: 11
• Complexity: 161

Purity/Quality:

99% ^*data from raw suppliers

3,4-Difluorobenzoic acid ^*data from reagent suppliers

Safty Information:

• Pictogram(s): Xn, Xi
• Hazard Codes: Xn,Xi
• Statements: 22-36/37/38
• Safety Statements: 26-37/39

MSDS Files:

SDS file from LookChem

Total 1 MSDS from other Authors

Useful:

• Chemical Classes: Other Classes -> Benzoic Acid Derivatives
• Canonical SMILES: C1=CC(=C(C=C1C(=O)O)F)F
• Uses: 3,4-Difluoro-benzoic Acid is a useful synthetic intermediate. It is used to synthesize 2-arylbenzimidazole derivatives as melanin-concentrating hormone receptor 1 (MCH-R1) antagonists.

Technology Process of 3,4-Difluorobenzoic acid

There total 25 articles about 3,4-Difluorobenzoic 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: 98.0%

3,4-difluorotoluene (2927-34-6) → 3,4-Difluorobenzoic acid (455-86-7)

Guidance literature:

With sulfuric acid; ozone; acetic acid; manganese(II) acetate; at 16 ℃; for 1h;

Reference yield: 93.0%

3,4-difluorobenzoyl fluoride (127269-25-4) → 3,4-Difluorobenzoic acid (455-86-7)

Guidance literature:

With sodium hydroxide; for 1h;

DOI:10.1246/bcsj.63.2010

Reference yield: 86.0%

C15H12F2O3S → 3,4-Difluorobenzoic acid (455-86-7)

Guidance literature:

With ammonium cerium (IV) nitrate; oxygen; In acetonitrile; at 20 - 50 ℃; for 4h;

DOI:10.1016/j.tetlet.2014.08.038

upstream raw materials:

3',4'-difluoroacetophenone

1,2-difluoro-4-(trifluoromethyl)benzene

3,4-difluorobenzoyl fluoride

4-Fluorobenzoic acid

Downstream raw materials:

methyl 3,4-difluorobenzoate

3,4-Difluorobenzonitrile

3,4-difluorobenzoyl chloride

2-chloro-3,4-difluorobenzoic acid

Refernces

• 1、 Chang, Meng-Yang,Tsai, Chung-Yu. "Oxidative cleavage of α-sulfonyl ketones to carboxylic acids with Ce(NH4)2(NO3)6". supporting information. p. 5548 - 5550. Retrieved 2014/12/11.
• 2、 Yakura, Takayuki,Ozono, Ayaka. "Novel 2,2,6,6-tetramethylpiperidine 1-oxyl-iodobenzene hybrid catalyst for oxidation of primary alcohols to carboxylic acids". experimental part. p. 855 - 859. Retrieved 2011/06/26.