4-Fluoro-1-naphthoic acid

Base Information

• Chemical Name: 4-Fluoro-1-naphthoic acid
• CAS No.: 573-03-5
• Molecular Formula: C11H7 F O2
• Molecular Weight: 190.174
• Hs Code.: 2916399090
• European Community (EC) Number: 209-346-9
• NSC Number: 10831
• UNII: 8EWG396NWZ
• DSSTox Substance ID: DTXSID70205909
• Nikkaji Number: J188.438G
• Mol file: 573-03-5.mol

Synonyms:4-Fluoro-1-naphthoic acid;573-03-5;4-fluoronaphthalene-1-carboxylic acid;1-Naphthalenecarboxylic acid, 4-fluoro-;C11H7FO2;4-fluoro-1-naphthalenecarboxylic acid;8EWG396NWZ;EINECS 209-346-9;MFCD00004011;NSC-10831;4-fluoronaphthalenecarboxylic acid;NSC10831;Maybridge3_003028;UNII-8EWG396NWZ;SCHEMBL249578;AMY7799;DTXSID70205909;HMS1439J14;4-Fluoro-1-naphthoic acid, 96%;C11-H7-F-O2;NSC 10831;STK664303;1-NAPHTHOIC ACID, 4-FLUORO-;AKOS004115352;4-fluoro-1-naphthalene carboxylic acid;4-fluoro-naphthalene-1-carboxylic acid;CS-W015900;FS-1126;IDI1_014415;NCGC00338345-01;EU-0084617;FT-0618442;EN300-195377;AB01330888-02;Z57188757

Chemical Property of 4-Fluoro-1-naphthoic acid

Chemical Property:

• Vapor Pressure: 3.74E-06mmHg at 25°C
• Melting Point: 224-227 °C(lit.)
• Boiling Point: 370.8 °C at 760 mmHg
• PKA: 3.81±0.10(Predicted)
• Flash Point: 178 °C
• PSA: 37.30000
• Density: 1.355 g/cm³
• LogP: 2.67710
• XLogP3: 3.2
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 1
• Exact Mass: 190.04300762
• Heavy Atom Count: 14
• Complexity: 229

Purity/Quality:

98%,99%, ^*data from raw suppliers

4-Fluoro-1-naphthoic acid ^*data from reagent suppliers

Safty Information:

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

MSDS Files:

SDS file from LookChem

Total 1 MSDS from other Authors

Useful:

• Canonical SMILES: C1=CC=C2C(=C1)C(=CC=C2F)C(=O)O
• Uses: 4-Fluoro-1-naphthoic acid is an inhibitor of Yersinia PTP YopH. It contains an extended aromatic system and its IC50 value was measured.

Technology Process of 4-Fluoro-1-naphthoic acid

There total 7 articles about 4-Fluoro-1-naphthoic 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: 60.0%

4-fluoro-1-acetonaphthone (316-68-7) → 4-fluoro-1-naphthoic acid (573-03-5)

Guidance literature:

With sodium hypochlorite; In water; for 4.5h; Heating;

Reference yield:

1-bromo-4-fluoronaphthalene (341-41-3) → 4-fluoro-1-naphthoic acid (573-03-5)

Guidance literature:

Multi-step reaction with 2 steps

1: Py / dimethylformamide

2: aq. H₂SO₄, AcOH

With pyridine; sulfuric acid; acetic acid; In N,N-dimethyl-formamide;

DOI:10.1021/ja00978a038

Reference yield:

4-fluoronaphthalene-1-carbonitrile (13916-99-9) → 4-fluoro-1-naphthoic acid (573-03-5)

Guidance literature:

With sulfuric acid; acetic acid;

DOI:10.1021/ja00978a038

upstream raw materials:

4-fluoro-1-acetonaphthone

4-fluoronaphthalene-1-carbonitrile

1-Fluoronaphthalene

1-bromo-4-fluoronaphthalene

Downstream raw materials:

C₃₃H₃₅FN₄O₄S*ClH

1-fluoro-4-nitronaphthalene

Refernces

• 1、 Ananthakrishnanadar, P.,Gnanasekaran, C.. "Kinetics of Base-catalysed Iodination of Substituted Acetonaphthones". . p. 646 - 649. Retrieved 2007/10/02.