2-(Difluoromethoxy)benzoic acid

Base Information

• Chemical Name: 2-(Difluoromethoxy)benzoic acid
• CAS No.: 97914-59-5
• Molecular Formula: C8H6 F2 O3
• Molecular Weight: 188.131
• Hs Code.: 2918990090
• European Community (EC) Number: 630-170-7,677-478-8
• DSSTox Substance ID: DTXSID10366240
• Wikidata: Q72463188
• Mol file: 97914-59-5.mol

Synonyms:2-(difluoromethoxy)benzoic acid;97914-59-5;Benzoic acid, 2-(difluoromethoxy)-;MFCD00236223;2-difluoromethoxybenzoic acid;SCHEMBL975946;2-(difluoromethoxy)benzoicacid;2-difluoromethoxy-benzoic acid;2-(difluoromethoxy)-benzoic acid;AMY7160;DTXSID10366240;HMS1756N14;CK1063;STK315356;AKOS000201720;PS-8445;SY106435;2-(Difluoromethoxy)benzoic acid, AldrichCPR;CS-0039279;FT-0608778;FT-0608779;EN300-06879;A845764;Z56946844;F8880-6667

Chemical Property of 2-(Difluoromethoxy)benzoic acid

Chemical Property:

• Vapor Pressure: 0.00276mmHg at 25°C
• Melting Point: 98-100°C
• Boiling Point: 273.6°Cat760mmHg
• PKA: 3.11±0.36(Predicted)
• Flash Point: 119.3°C
• PSA: 46.53000
• Density: g/cm³
• LogP: 1.98620
• XLogP3: 2.5
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 3
• Exact Mass: 188.02850037
• Heavy Atom Count: 13
• Complexity: 184

Purity/Quality:

97% ^*data from raw suppliers

2-(Difluoromethoxy)benzoicAcid ^*data from reagent suppliers

Safty Information:

• Hazard Codes: Xi
• Statements: 36/37/38-36
• Safety Statements: 26-36

MSDS Files:

SDS file from LookChem

Useful:

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

Technology Process of 2-(Difluoromethoxy)benzoic acid

There total 2 articles about 2-(Difluoromethoxy)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:

1-(difluoromethoxy)-3-methyl-6-nitro-4-(trifluoromethyl)-1H-benzo[d][1,2,3]triazol-3-ium trifluoromethanesulfonate + benzoic acid (65-85-0,8013-63-6) → 2-(difluoromethoxy)benzoic acid (97914-59-5) + 4-(difluoromethoxy)benzoic acid (4837-20-1) + (3-difluoromethoxy)benzoic acid (4837-19-8)

Guidance literature:

With tris(2,2-bipyridine)ruthenium(II) hexafluorophosphate; In acetonitrile; at 23 ℃; for 12h; Overall yield = 65 %Spectr.; Irradiation;

DOI:10.1039/C8SC05390A

Reference yield:

→ 2-(difluoromethoxy)benzoic acid (97914-59-5) + 4-(difluoromethoxy)benzoic acid (4837-20-1) + (3-difluoromethoxy)benzoic acid (4837-19-8)

Guidance literature:

With tris(2,2-bipyridine)ruthenium(II) hexafluorophosphate; In acetonitrile; at 23 ℃; for 12h; Overall yield = 65 percentSpectr.; Irradiation; Glovebox; Sealed tube; Inert atmosphere;

Reference yield: 87.0%

methanol (67-56-1) + 2-(difluoromethoxy)benzoic acid (97914-59-5) → 2-difluoromethoxybenzoic acid methyl ester (97914-53-9)

Guidance literature:

sulfuric acid; Heating / reflux;

upstream raw materials:

benzoic acid

Downstream raw materials:

2-difluoromethoxybenzoic acid methyl ester

2-difluoromethoxy-N-[2-(2,6-dioxo-piperidin-3-yl)-1,3-dioxo-2,3-dihydro-1H-isoindol-4-ylmethyl]benzamide

5-amino-N-(2-((((2-((difluoromethyl)oxy)phenyl)carbonyl)-(2-((1,1-dimethylethyl)oxy)ethyl)amino)methyl)-3,3,3-trifluoro-2-hydroxypropyl)-1-(4-fluorophenyl)-1H-pyrazole-4-carboxamide

5-amino-3-(2-difluoromethoxyphenyl)pyrazole-1-carboxylic acid tert-butyl ester