4,6-Dichloro-3-formylcoumarin

Base Information

• Chemical Name: 4,6-Dichloro-3-formylcoumarin
• CAS No.: 51069-87-5
• Molecular Formula: C₁₀H₄Cl₂O₃
• Molecular Weight: 243.046
• Hs Code.: 2932209090
• European Community (EC) Number: 623-518-4
• DSSTox Substance ID: DTXSID30361494
• Nikkaji Number: J996.052J
• Wikidata: Q82143832
• Mol file: 51069-87-5.mol

Synonyms:4,6-Dichloro-3-formylcoumarin;51069-87-5;4,6-dichloro-2-oxochromene-3-carbaldehyde;4,6-DICHLORO-2-OXO-2H-CHROMENE-3-CARBALDEHYDE;DTXSID30361494;AKOS015916703;4,6-Dichloro-3-formylcoumarin, 97%;BP-20093;4 6-DICHLORO-3-FORMYLCOUMARIN 97;2-Oxo-4,6-dichloro-2H-1-benzopyran-3-carbaldehyde

Chemical Property of 4,6-Dichloro-3-formylcoumarin

Chemical Property:

• Vapor Pressure: 5.25E-07mmHg at 25°C
• Melting Point: 147-151 °C
• Refractive Index: 1.631
• Boiling Point: 412.3 °C at 760 mmHg
• Flash Point: 188.6 °C
• PSA: 47.28000
• Density: 1.58 g/cm³
• LogP: 2.91230
• XLogP3: 2.6
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 1
• Exact Mass: 241.9537494
• Heavy Atom Count: 15
• Complexity: 338

Purity/Quality:

99% ^*data from raw suppliers

4,6-Dichloro-3-formylcoumarin ^*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=CC2=C(C=C1Cl)C(=C(C(=O)O2)C=O)Cl

Technology Process of 4,6-Dichloro-3-formylcoumarin

There total 5 articles about 4,6-Dichloro-3-formylcoumarin 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:

6-chloro-4-hydroxycoumarin (19484-57-2) + N,N-dimethyl-formamide (68-12-2,33513-42-7) → 4,6-dichloro-2-oxo-2H-chromene-3-carbaldehyde (51069-87-5)

Guidance literature:

With trichlorophosphate; at -10 - 60 ℃; for 3h;

DOI:10.1016/j.tetlet.2013.10.055

Reference yield:

4-chloro-phenol (106-48-9,82344-39-6) → 4,6-dichloro-2-oxo-2H-chromene-3-carbaldehyde (51069-87-5)

Guidance literature:

Multi-step reaction with 4 steps

1: pyridine / dichloromethane / 5 h / 0 - 20 °C

2: aluminum (III) chloride / 5 h / 0 - 120 °C

3: sodium hydride / 4 h / 0 - 110 °C

4: trichlorophosphate / 0 - 60 °C

With pyridine; aluminum (III) chloride; sodium hydride; trichlorophosphate; In dichloromethane; 2: |Fries Phenol Ester Rearrangement / 4: |Vilsmeier-Haack Formylation;

DOI:10.1016/j.bmcl.2020.127341

Reference yield:

4-chlorophenyl acetate (876-27-7) → 4,6-dichloro-2-oxo-2H-chromene-3-carbaldehyde (51069-87-5)

Guidance literature:

Multi-step reaction with 3 steps

1: aluminum (III) chloride / 5 h / 0 - 120 °C

2: sodium hydride / 4 h / 0 - 110 °C

3: trichlorophosphate / 0 - 60 °C

With aluminum (III) chloride; sodium hydride; trichlorophosphate; 1: |Fries Phenol Ester Rearrangement / 3: |Vilsmeier-Haack Formylation;

DOI:10.1016/j.bmcl.2020.127341

upstream raw materials:

6-chloro-4-hydroxycoumarin

N,N-dimethyl-formamide

4-chloro-phenol

4-chlorophenyl acetate

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