6,7,8-trimethoxy-2H-chromen-2-one

• ChemBase ID: 304392
• Molecular Formular: C12H12O5
• Molecular Mass: 236.22068
• Monoisotopic Mass: 236.06847348
• SMILES: c1(c(c(c2c(c1)ccc(=O)o2)OC)OC)OC
• Canonical SMILES: COc1c(OC)c(OC)cc2c1oc(=O)cc2
• InChI: InChI=1S/C12H12O5/c1-14-8-6-7-4-5-9(13)17-10(7)12(16-3)11(8)15-2/h4-6H,1-3H3
• InChIKey: RAYQKHLZHPFYEJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6,7,8-trimethoxy-2H-chromen-2-one
• IUPAC Traditional name: 6,7,8-trimethoxychromen-2-one
• Synonyms: 6,7,8-Trimethoxycoumarin

Database IDs

• CAS Number: 6035-49-0

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 1.3103458
• LogD (pH = 7.4): 1.3103458
• Log P: 1.3103458
• Molar Refractivity: 60.9382 cm^3
• Polarizability: 23.307978 Å^3
• Polar Surface Area: 53.99 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Apperance: Cryst.

Product Information

• Purity: 99.0