3,4-Difluorophenylacetic acid

Base Information

• Chemical Name: 3,4-Difluorophenylacetic acid
• CAS No.: 658-93-5
• Molecular Formula: C8H6F2O2
• Molecular Weight: 172.131
• Hs Code.: 29163990
• European Community (EC) Number: 211-527-2
• DSSTox Substance ID: DTXSID50215985
• Nikkaji Number: J205.954A
• Wikidata: Q72463683
• Mol file: 658-93-5.mol

Synonyms:3,4-DFAA;3,4-difluorophenylacetic acid

Chemical Property of 3,4-Difluorophenylacetic acid

Chemical Property:

• Appearance/Colour: beige crystalline needles
• Vapor Pressure: 0.00508mmHg at 25°C
• Melting Point: 46-50 °C(lit.)
• Refractive Index: 1.508
• Boiling Point: 263.8 °C at 760 mmHg
• PKA: 4.06±0.10(Predicted)
• Flash Point: 113.3 °C
• Density: 1.373 g/cm³
• Storage Temp.: Sealed in dry,Room Temperature
• XLogP3: 1.6
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 2
• Exact Mass: 172.03358575
• Heavy Atom Count: 12
• Complexity: 172

Purity/Quality:

99% ^*data from raw suppliers

3,4-Difluorophenylacetic Acid ^*data from reagent suppliers

Safty Information:

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

MSDS Files:

SDS file from LookChem

Total 1 MSDS from other Authors

Useful:

• Canonical SMILES: C1=CC(=C(C=C1CC(=O)O)F)F

Technology Process of 3,4-Difluorophenylacetic acid

There total 4 articles about 3,4-Difluorophenylacetic 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:

ortho-difluorobenzene (367-11-3) → (3,4-difluorophenyl)acetic acid (658-93-5)

Guidance literature:

Multi-step reaction with 3 steps

1: H₂SO₄, AcOH, Ac₂O

2: methanol

3: (hydrolysis)

With sulfuric acid; acetic anhydride; acetic acid; In methanol;

DOI:10.1021/jo01351a050

Reference yield:

4-(chloromethyl)-1,2-difluorobenzene (698-80-6) → (3,4-difluorophenyl)acetic acid (658-93-5)

Guidance literature:

Multi-step reaction with 2 steps

1: methanol

2: (hydrolysis)

In methanol;

DOI:10.1021/jo01351a050

Reference yield:

(3,4-difluorophenyl)acetonitrile (658-99-1) → (3,4-difluorophenyl)acetic acid (658-93-5)

Guidance literature:

(hydrolysis);

DOI:10.1021/jo01351a050

upstream raw materials:

(3,4-difluorophenyl)acetonitrile

ortho-difluorobenzene

4-(chloromethyl)-1,2-difluorobenzene

Downstream raw materials:

2-(3,4-Difluoro-phenyl)-N-methyl-N-((S)-2-methyl-1-pyrrolidin-1-ylmethyl-propyl)-acetamide

2-(3,4-difluorophenyl)ethan-1-ol

(3,4-difluoro-phenyl)-acetic acid methyl ester

3,4-difluorophenylacetyl chloride