4-methoxy-2H-chromen-2-one

• ChemBase ID: 85519
• Molecular Formular: C10H8O3
• Molecular Mass: 176.16872
• Monoisotopic Mass: 176.04734412
• SMILES: o1c(=O)cc(c2ccccc12)OC
• Canonical SMILES: COc1cc(=O)oc2c1cccc2
• InChI: InChI=1S/C10H8O3/c1-12-9-6-10(11)13-8-5-3-2-4-7(8)9/h2-6H,1H3
• InChIKey: MLCMXDYMSAZNPC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-methoxy-2H-chromen-2-one
• IUPAC Traditional name: 4-methoxychromen-2-one
• Synonyms: 4-Methoxycoumarin; 4-Methoxycoumarine; 4-methoxy-2H-chromen-2-one; 4-甲氧基香豆素

Database IDs

• CAS Number: 20280-81-3
• MDL Number: MFCD00017349
• Beilstein Number: 145960
• PubChem SID: 162072635
• PubChem CID: 529426

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.1426401
• LogD (pH = 7.4): 1.1426401
• Log P: 1.1426401
• Molar Refractivity: 48.1921 cm^3
• Polarizability: 18.229235 Å^3
• Polar Surface Area: 35.53 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 122-125°C

Safety Information

• TSCA Listed: 否

Product Information

• Purity: 98%