6'-hydroxy-3-oxo-3H-spiro[2-benzofuran-1,9'-xanthene]-3'-yl 2-methylprop-2-enoate

• ChemBase ID: 151914
• Molecular Formular: C24H16O6
• Molecular Mass: 400.38024
• Monoisotopic Mass: 400.09468823
• SMILES: CC(=C)C(=O)Oc1ccc2c(c1)Oc1cc(ccc1C12c2ccccc2C(=O)O1)O
• Canonical SMILES: Oc1ccc2c(c1)Oc1c(C32OC(=O)c2c3cccc2)ccc(c1)OC(=O)C(=C)C
• InChI: InChI=1S/C24H16O6/c1-13(2)22(26)28-15-8-10-19-21(12-15)29-20-11-14(25)7-9-18(20)24(19)17-6-4-3-5-16(17)23(27)30-24/h3-12,25H,1H2,2H3
• InChIKey: YMHPNLUYVDEYCI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6'-hydroxy-3-oxo-3H-spiro[2-benzofuran-1,9'-xanthene]-3'-yl 2-methylprop-2-enoate
• IUPAC Traditional name: 6'-hydroxy-3-oxospiro[2-benzofuran-1,9'-xanthene]-3'-yl 2-methylprop-2-enoate
• Synonyms: 3′-Methacryloxyspirobenzo[c]-furan[1,9’]xanthen-3-one; Methacryloyloxy fluorescein; Fluorescein O-methacrylate; 3′-甲基丙烯酰氧基螺苯并[c]-呋喃[1,9']呫吨-3-酮; 甲基丙烯酰氧基荧光素; 荧光素O-甲基丙烯酸酯; O-甲基丙烯酸荧光素 酯

Database IDs

• CAS Number: 480439-15-4
• MDL Number: MFCD04974071
• PubChem SID: 162246060; 24880228
• PubChem CID: 3416581

CALCULATED PROPERTIES

• Acid pKa: 9.020034
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 5.1762156
• LogD (pH = 7.4): 5.166117
• Log P: 5.176346
• Molar Refractivity: 109.3764 cm^3
• Polarizability: 41.667202 Å^3
• Polar Surface Area: 82.06 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Melting Point: 227-232 °C(lit.)
• Absorption Wavelength: λmax 490 nm

Safety Information

• Storage Warning: Air Sensitive
• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 1
• Risk Statements: 36/37/38
• Safety Statements: 26-28; 26-37
• TSCA Listed: 否
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305 + P351 + P338; P261-P305+P351+P338-P302+P352-P321-P405-P501A
• Storage Temperature: 2-8°C

Product Information

• Purity: 97%
• Empirical Formula (Hill Notation): C24H16O6

DETAILS

Sigma Aldrich - 568864

Application
Fluorescent monomer
Packaging
1 g in glass bottle
500 mg in glass bottle