Pyrimidine-5-carbonyl chloride

Base Information

• Chemical Name: Pyrimidine-5-carbonyl chloride
• CAS No.: 40929-48-4
• Molecular Formula: C5H3ClN2O
• Molecular Weight: 142.545
• Hs Code.: 2933599590
• European Community (EC) Number: 813-158-8
• DSSTox Substance ID: DTXSID80578777
• Wikidata: Q82469099
• Mol file: 40929-48-4.mol

Synonyms:5-PYRIMIDINECARBONYL CHLORIDE;pyrimidine-5-carbonyl chloride;40929-48-4;MFCD03789627;5-Pyrimidinecarbonyl chloride (7CI,9CI);pyrimidine-5-carboxylic acid chloride;pyrimidine-5-carbonylchloride;SCHEMBL1421520;DTXSID80578777;NFKXXURQUMEXDJ-UHFFFAOYSA-N;AKOS006279784;AM86113;CS-W001567;s11745;PS-10800;SY319027;J-517939

Chemical Property of Pyrimidine-5-carbonyl chloride

Chemical Property:

• Vapor Pressure: 0.0646mmHg at 25°C
• Boiling Point: 230.8oC at 760 mmHg
• Flash Point: 93.4oC
• PSA: 42.85000
• Density: 1.393g/cm3
• LogP: 0.85560
• XLogP3: 0.7
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 1
• Exact Mass: 141.9933904
• Heavy Atom Count: 9
• Complexity: 112

Purity/Quality:

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

5-PyrimidinecarbonylChloride ^*data from reagent suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: C1=C(C=NC=N1)C(=O)Cl

Technology Process of Pyrimidine-5-carbonyl chloride

There total 2 articles about Pyrimidine-5-carbonyl chloride 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: 87.0%

pyrimidine-5-carboxylic acid (4595-61-3) → pyrimidine-5-carbonyl chloride (40929-48-4)

Guidance literature:

With thionyl chloride; at 110 ℃; for 1h; Inert atmosphere;

Reference yield:

→ pyrimidine-5-carbonyl chloride (40929-48-4)

Guidance literature:

Pyrimidin-5-carbonsaeure, Thionylchlorid;

DOI:10.1021/jo01053a539

Reference yield: 88.0%

pyrimidine-5-carbonyl chloride (40929-48-4) → pyrimidine-5-carboxamide (40929-49-5)

Guidance literature:

With ammonia; In tetrahydrofuran; at 0 - 25 ℃; for 0.5h; Inert atmosphere;

upstream raw materials:

pyrimidine-5-carboxylic acid

Downstream raw materials:

N,N-dimethyl-5-pyrimidinecarboxamide

(4-bromo-2-fluorophenyl)(5-pyrimidinyl)methanone

C₁₅H₁₄N₂O₅

3-phenyl-1-(pyrimidin-5-yl)prop-2-yn-1-one