3-Fluoro-4-methoxybenzoic acid

Base Information

• Chemical Name: 3-Fluoro-4-methoxybenzoic acid
• CAS No.: 403-20-3
• Molecular Formula: C8H7FO3
• Molecular Weight: 170.14
• Hs Code.: 29189900
• DSSTox Substance ID: DTXSID90369895
• Nikkaji Number: J773.049G
• Wikidata: Q72474007
• ChEMBL ID: CHEMBL1578516
• Mol file: 403-20-3.mol

Synonyms:3-fluoro-4-methoxybenzoic acid;403-20-3;3-fluoro-4-methoxy-benzoic acid;3-fluoro-4-methoxy benzoic acid;3-Fluoro-p-anisic Acid;SMR000018990;MLS000084642;MFCD00060675;3-Fluoro-4-methoxybenzoicacid;Opera_ID_903;SCHEMBL503994;CHEMBL1578516;DTXSID90369895;HYNNNQDQEORWEU-UHFFFAOYSA-N;HMS2332N15;Benzoic acid, 3-fluoro-4-methoxy-;STK070792;AKOS000264362;3-Fluoro-4-methoxybenzoic acid, 98%;AC-3972;AM61513;CS-W017706;FS-1078;SY016870;EU-0033392;F0543;FT-0615689;EN300-12935;A20022;SR-01000388843;J-512492;SR-01000388843-1;Z57169536;F0451-0003;InChI=1/C8H7FO3/c1-12-7-3-2-5(8(10)11)4-6(7)9/h2-4H,1H3,(H,10,11

Chemical Property of 3-Fluoro-4-methoxybenzoic acid

Chemical Property:

• Appearance/Colour: white to off-white crystalline powder
• Vapor Pressure: 0.00124mmHg at 25°C
• Melting Point: 209-213 °C
• Boiling Point: 286.4 °C at 760 mmHg
• PKA: 4.13±0.10(Predicted)
• Flash Point: 127 °C
• PSA: 46.53000
• Density: 1.307 g/cm³
• LogP: 1.53250
• Storage Temp.: Sealed in dry,Room Temperature
• XLogP3: 1.7
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 2
• Exact Mass: 170.03792224
• Heavy Atom Count: 12
• Complexity: 172

Purity/Quality:

99% ^*data from raw suppliers

3-Fluoro-4-methoxybenzoic acid ^*data from reagent suppliers

Safty Information:

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

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: COC1=C(C=C(C=C1)C(=O)O)F

Technology Process of 3-Fluoro-4-methoxybenzoic acid

There total 21 articles about 3-Fluoro-4-methoxybenzoic 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: 95.0%

3-fluoro-4-methoxybenzyl alcohol (96047-32-4) → 3-fluoro-p-anisic acid (403-20-3)

Guidance literature:

With picoline; tert.-butylhydroperoxide; chlorophyllin coppered trisodium salt; In water; at 80 ℃; for 15h; chemoselective reaction;

DOI:10.3390/molecules23081883

Reference yield: 90.0%

3-fluoro-4-methoxybenzonitrile (331-62-4) → 3-fluoro-p-anisic acid (403-20-3)

Guidance literature:

With sulfuric acid; water; at 110 ℃; for 4h;

Reference yield: 83.0%

methyl 3-fluoro-4-methoxybenzoate (369-30-2) → 3-fluoro-p-anisic acid (403-20-3)

Guidance literature:

methyl 3-fluoro-4-methoxybenzoate; With potassium hydroxide; water; In methanol; for 1h; Heating / reflux;

With hydrogenchloride; In water; pH=2;

upstream raw materials:

n-butyllithium

3-fluoro-4-methoxyphenyl bromide

3-fluoro-p-anisaldehyde

1-(3-fluoro-4-methoxyphenyl)ethanone

Downstream raw materials:

3-fluoro-4-methoxybenzohydrazide

3-fluoro-4-methoxy-benzamide

4-(4-pentylbenzoyloxy)-3-fluorobenzoic acid

4-cyano-3-fluorophenyl 4-(4-pentylbenzoyloxy)-3-fluorobenzoate

Refernces

• 1、 Yerande, Swapnil G.,Shendage, Deepak M.,Wakchaure, Prasad B.,Phadtare, Ganesh R.,Bhoite, Madhavrao Y.,Gangopadhyay, Ashok Kumar,Nagarajan, Kuppuswamy,Rupp, Richard Helmut. "Fries rearrangement: Scalable synthesis of key fluoro building blocks 3-fluoro-4-methoxybenzoyl chloride and 1,2-diethoxy-3-fluorobenzene". supporting information. p. 2426 - 2429. Retrieved 2014/05/06.
• 2、 -. "TROPANE COMPOUNDS". Page/Page column 371. . Retrieved 2009/05/30.