Coumarin

• CAS: 91-64-5
• Catalog Number: ACM91645-1
• Category: Inhibitors
• Molecular Weight: 146.14
• Molecular Formula: C9H6O2
• Description: Coumarin is the primary bioactive ingredient in Radix Glehniae, named Beishashen in China, which possesses many pharmacological activities, including anticancer, anti-inflammation and antivirus activities.
• Synonyms: 5,6-Benzo-2-pyrone
• IUPAC Name: Chromen-2-one
• Canonical SMILES: C1=CC=C2C(=C1)C=CC(=O)O2
• InChI: InChI=1S/C9H6O2/c10-9-6-5-7-3-1-2-4-8(7)11-9/h1-6H
• InChI Key: ZYGHJZDHTFUPRJ-UHFFFAOYSA-N
• Boiling Point: 298 °C(lit.)
• Melting Point: 68-73 °C(lit.)
• Flash Point: 162 °C
• Density: 0.935 g/cm³
• Solubility: Freely soluble in oils
• Appearance: Solid
• Storage: Store below +30 °C
• Active Content: 95%
• Assay: 0.99
• Complexity: 196
• Defined Atom Stereocenter Count: 0
• Exact Mass: 146.036779430
• Formal Charge: 0
• Heavy Atom Count: 11
• Hydrogen Bond Acceptor Count: 2
• Hydrogen Bond Donor Count: 0
• Isotope Atom Count: 0
• Monoisotopic Mass: 146.036779430
• Packaging: 1 kg
• Physical State: Crystalline powder
• Refractive Index: 1.5100
• Rotatable Bond Count: 0
• Shipping: Can be shipped at room temperature, where not in use may vary.
• Source: PlantsUmbelliferaeGlehnia littoralis Fr. Schmidt ex Miq.
• Storage Conditions: Below +30 °C
• Topological Polar Surface Area: 26.3 Ų
• XLogP3-AA: 1.4

Custom Q&A

What is the CAS number for Coumarin?

The CAS number for Coumarin is 91-64-5.

What are some synonyms for Coumarin?

Some synonyms for Coumarin include 2-Oxo-1,2-benzopyran and Chromen-2-one.

What is the molecular weight of Coumarin?

The molecular weight of Coumarin is 146.14.

What is the molecular formula of Coumarin?

The molecular formula of Coumarin is C9H6O2.

What is the SMILES notation for Coumarin?

The SMILES notation for Coumarin is C1=CC=C2C(=C1)C=CC(=O)O2.

What is the InChI for Coumarin?

The InChI for Coumarin is InChI=1S/C9H6O2/c10-9-6-5-7-3-1-2-4-8(7)11-9/h1-6H.

What is the boiling point of Coumarin?

The boiling point of Coumarin is 298 °C.

What is the melting point of Coumarin?

The melting point of Coumarin is 68-73 °C.

What is the purity of Coumarin?

The purity of Coumarin is 98%+.

What are the typical applications of Coumarin?

The typical application of Coumarin is for use as a perfume.

Synthetic Use

Downstream Synthesis Route 1

• 91-64-5

• 4430-31-3
• 63714-95-4

Reference: [1] Chinese Journal of Catalysis, 2015, vol. 36, # 7, p. 957 - 960

Downstream Synthesis Route 2

• 91-64-5

• 4430-31-3
• 701-97-3
• 63714-95-4
• 501-52-0

Reference: [1] Chinese Journal of Catalysis, 2015, vol. 36, # 7, p. 957 - 960

Downstream Synthesis Route 3

• 91-64-5

• 4430-31-3
• 701-97-3
• 20349-89-7
• 63714-95-4
• 119-84-6
• 501-52-0

Reference: [1] Chinese Journal of Catalysis, 2015, vol. 36, # 7, p. 957 - 960

Downstream Synthesis Route 4

• 91-64-5

• 614-60-8

Reference: [1]Justus Liebigs Annalen der Chemie,1872,vol. Suppl.8,p. 31
[2]Bulletin de la Societe Chimique de France,1908,vol. <4> 3,p. 552
Chemisches Zentralblatt,1908,vol. 79,p. 2097
[3]Proceedings - Indian Academy of Sciences, Section A,1936,vol. 3,p. 293,296
[4]Farmaco, Edizione Scientifica,1980,vol. 35,p. 457 - 464
[5]Journal of Enzyme Inhibition and Medicinal Chemistry,2017,vol. 32,p. 1042 - 1052

Downstream Synthesis Route 5

• 91-64-5

• 939-18-4
• 58309-97-0

Reference: [1]Thapliyal; Singh; Khanna
[Synthetic Communications, 1993, vol. 23, # 20, p. 2821 - 2826]

Downstream Synthesis Route 6

• 91-64-5

• 6093-68-1

Reference: [1]Journal of the Chemical Society,1870,vol. 23,p. 368
Journal of the Chemical Society,1871,vol. 24,p. 37

* For details of the synthesis route, please refer to the original source to ensure accuracy.