8-hydroxy-7-methoxy-2H-chromen-2-one

• ChemBase ID: 302368
• Molecular Formular: C10H8O4
• Molecular Mass: 192.16812
• Monoisotopic Mass: 192.04225874
• SMILES: COc1ccc2ccc(=O)oc2c1O
• Canonical SMILES: COc1ccc2c(c1O)oc(=O)cc2
• InChI: InChI=1S/C10H8O4/c1-13-7-4-2-6-3-5-8(11)14-10(6)9(7)12/h2-5,12H,1H3
• InChIKey: KIGCGZUAVODHMD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 8-hydroxy-7-methoxy-2H-chromen-2-one
• IUPAC Traditional name: 8-hydroxy-7-methoxychromen-2-one
• Synonyms: Daphnetin 7-methyl ether; 8-Hydroxy-7-methoxycoumarin; 8-羟基-7-甲氧基香豆素

Database IDs

• CAS Number: 19492-03-6
• MDL Number: MFCD00075652
• Beilstein Number: 168393

CALCULATED PROPERTIES

• Acid pKa: 10.724698
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.9721204
• LogD (pH = 7.4): 1.9719191
• Log P: 1.972123
• Molar Refractivity: 49.9927 cm^3
• Polarizability: 18.861221 Å^3
• Polar Surface Area: 55.76 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 175-177°C

Safety Information

• European Hazard Symbols: Irritant (Xi)
• Risk Statements: 36/37/38
• Safety Statements: 26-37
• TSCA Listed: 否
• GHS Pictograms: GHS07
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P280G-P305+P351+P338

Product Information

• Purity: 97%