7-hydroxy-4-(methoxymethyl)-2H-chromen-2-one

• ChemBase ID: 6714
• Molecular Formular: C11H10O4
• Molecular Mass: 206.1947
• Monoisotopic Mass: 206.0579088
• SMILES: c1(ccc2c(c1)oc(=O)cc2COC)O
• Canonical SMILES: COCc1cc(=O)oc2c1ccc(c2)O
• InChI: InChI=1S/C11H10O4/c1-14-6-7-4-11(13)15-10-5-8(12)2-3-9(7)10/h2-5,12H,6H2,1H3
• InChIKey: PRVOZGKAZHXKMM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 7-hydroxy-4-(methoxymethyl)-2H-chromen-2-one
• IUPAC Traditional name: 7-hydroxy-4-(methoxymethyl)chromen-2-one
• Synonyms: 7-Hydroxy-4-methoxymethylcoumarin; 7-Hydroxy-4-(methoxymethyl)coumarin; 7-hydroxy-4-(methoxymethyl)-2H-chromen-2-one; 7-Hydroxy-4-(methoxymethyl)coumarin; 7-羟基-4-甲氧基甲基香豆素

Database IDs

• CAS Number: 157101-77-4
• MDL Number: MFCD00052607
• PubChem SID: 160970021
• PubChem CID: 5393168

CALCULATED PROPERTIES

• Acid pKa: 7.706533
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.1388705
• LogD (pH = 7.4): 0.96864593
• Log P: 1.1415442
• Molar Refractivity: 54.3374 cm^3
• Polarizability: 20.702436 Å^3
• Polar Surface Area: 55.76 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 126-128°C

Safety Information

• Storage Warning: IRRITANT; Irritant
• European Hazard Symbols: Irritant (Xi)
• Risk Statements: 36/37/38
• Safety Statements: 26-37-60
• TSCA Listed: false; 否
• GHS Pictograms: GHS07
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305+P351+P338-P302+P352-P321-P405-P501A

Product Information

• Purity: 98%
• Classification: Derivatives & analogs of Natural Compounds