3-Fluorobenzamide

Base Information

• Chemical Name: 3-Fluorobenzamide
• CAS No.: 455-37-8
• Molecular Formula: C7H6FNO
• Molecular Weight: 139.129
• Hs Code.: 2924299090
• European Community (EC) Number: 207-247-5
• NSC Number: 97485
• UNII: TB4FW47464
• DSSTox Substance ID: DTXSID20196535
• Nikkaji Number: J196.162D
• Wikidata: Q83069573
• ChEMBL ID: CHEMBL125759
• Mol file: 455-37-8.mol

Synonyms:3-Fluorobenzamide;455-37-8;m-Fluorobenzamide;Benzamide, 3-fluoro-;Benzamide, m-fluoro-;3-Fluoro-benzamide;MFCD00007983;CHEMBL125759;TB4FW47464;EINECS 207-247-5;NSC-97485;3-Fluorobenzamide, 99%;SCHEMBL284142;UNII-TB4FW47464;YPIGHNIIXYSPKF-UHFFFAOYSA-;DTXSID20196535;NSC97485;BDBM50106199;NSC 97485;STL293552;AKOS008937871;PS-9069;SY016219;CS-0088533;F0266;FT-0615714;D71217;A826840

Chemical Property of 3-Fluorobenzamide

Chemical Property:

• Appearance/Colour: white fine crystalline powder
• Vapor Pressure: 0.0426mmHg at 25°C
• Melting Point: 129-132 °C(lit.)
• Refractive Index: 1.538
• Boiling Point: 238.4 °C at 760 mmHg
• PKA: 15.46±0.50(Predicted)
• Flash Point: 98 °C
• PSA: 43.09000
• Density: 1.238 g/cm³
• LogP: 1.62490
• Storage Temp.: Sealed in dry,Room Temperature
• XLogP3: 0.9
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 1
• Exact Mass: 139.043341977
• Heavy Atom Count: 10
• Complexity: 138

Purity/Quality:

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

3-Fluorobenzamide ^*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

Useful:

• Canonical SMILES: C1=CC(=CC(=C1)F)C(=O)N
• Uses: 3-Fluorobenzamide has been used in the synthesis of N-(3-fluorobenzoyl)-N′,N′′-bis(4-methylphenyl)phosphoric triamide.

Technology Process of 3-Fluorobenzamide

There total 23 articles about 3-Fluorobenzamide 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: 97.0%

m-Fluorobenzonitrile (403-54-3) → 3-fluorobenzamide (455-37-8)

Guidance literature:

With polystyrene-triethylenetetramine anchored ruthenium(II) complex; air; In water; at 90 ℃; for 7h; Green chemistry;

DOI:10.1002/aoc.3233

Reference yield: 96.0%

3-fluorobenzaldehyde oxime (458-02-6,154238-36-5) → 3-fluorobenzamide (455-37-8)

Guidance literature:

With C₅₅H₄₅ClN₅P₂Ru⁽¹⁺⁾*Cl^(1-); In water; at 110 ℃; for 12h; Sealed tube;

DOI:10.1039/c6ra07515k

Reference yield: 94.0%

carbon monoxide (201230-82-2) + 1-Fluoro-3-iodobenzene (1121-86-4) → 3-fluorobenzamide (455-37-8)

Guidance literature:

With 1,4-diaza-bicyclo[2.2.2]octane; N-methoxylamine hydrochloride; sodium iodide; palladium dichloride; In acetonitrile; at 90 ℃; for 8h; under 3800.26 Torr; Autoclave; Inert atmosphere;

DOI:10.1055/s-0033-1340162

upstream raw materials:

3-fluorobenzoyl chloride

N-Allyl-3-fluoro-benzamide

3-fluorobenzoic acid

m-Fluorobenzonitrile

Downstream raw materials:

N-[1-(1H-1,2,3-benzotriazol-1-yl)-2,2-dichloropropyl]-3-fluorobenzamide

3-fluoro-4-nitro-benzamide

(3-fluorophenyl)(2-phenylaziridin-1-yl)methanone

3-fluoro-N-methylbenzamide

Refernces

• 1、 Ben-David, Yehoshoa,Diskin-Posner, Yael,Kar, Sayan,Milstein, David,Zhou, Quan-Quan,Zou, You-Quan. "Manganese-Pincer-Catalyzed Nitrile Hydration, α-Deuteration, and α-Deuterated Amide Formation via Metal Ligand Cooperation". . p. 10239 - 10245. Retrieved 2021/08/24.
• 2、 Gómez-Carpintero, Jorge,Sánchez, J. Domingo,González, J. Francisco,Menéndez, J. Carlos. "Mechanochemical Synthesis of Primary Amides". . p. 14232 - 14237. Retrieved 2021/10/20.