(5,6,7,8-2H4)-2H-chromen-2-one

• ChemBase ID: 164999
• Molecular Formular: C9H6O2
• Molecular Mass: 146.14274
• Monoisotopic Mass: 146.03677943
• SMILES: c1ccc2c(c1)oc(=O)cc2
• Canonical SMILES: O=c1ccc2c(o1)cccc2
• InChI: InChI=1S/C9H6O2/c10-9-6-5-7-3-1-2-4-8(7)11-9/h1-6H
• InChIKey: ZYGHJZDHTFUPRJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (5,6,7,8-^2H₄)-2H-chromen-2-one
• IUPAC Traditional name: (5,6,7,8-^2H₄)chromen-2-one
• Synonyms: 2H-1-Benzopyran-2-one-5,6,7,8-d4; 1,2-Benzopyrone-d4; 5,6-Benzo-2-pyrone-d4; Benzo-α-pyrone-d4; Coumarinic Anhydride-d4; NSC 8774-d4; Rattex-d4; cis-o-Coumarinic Acid-d4 Lactone; o-Hydroxycinnamic Acid-d4 Lactone; Coumarin-d4

Database IDs

• CAS Number: 185056-83-1
• PubChem SID: 162259132
• PubChem CID: 56845950

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 1.7833596
• LogD (pH = 7.4): 1.7833596
• Log P: 1.7833596
• Molar Refractivity: 41.5486 cm^3
• Polarizability: 15.714644 Å^3
• Polar Surface Area: 26.3 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Chloroform; Methanol
• Apperance: White Solid
• Melting Point: 61-62°C

Safety Information

• Storage Condition: Refrigerator

DETAILS

Toronto Research Chemicals - C755382

Labelled Coumarin (C755380). Pharmaceutic aid (flavor). Found in tonka beans, levender oil, woodruff, sweet clover.

REFERENCES

• Hazleton, L., et al.: J. Pharmacol. Exp. Ther., 118, 348 (1956)
• Lake, B., et al.: Food Chem. Toxicol., 37, 423 (1956)
• Frerot, E., et al.: Flavour Fragrance J., 17, 218 (1956)
• Yang, Z., et al.: Food Chem., 114, 289 (1956)