6'-(acetyloxy)-2',7'-dichloro-3-oxo-3H-spiro[2-benzofuran-1,9'-xanthene]-3'-yl acetate

• ChemBase ID: 156014
• Molecular Formular: C24H14Cl2O7
• Molecular Mass: 485.26976
• Monoisotopic Mass: 484.01165815
• SMILES: CC(=O)Oc1cc2c(cc1Cl)C1(c3ccccc3C(=O)O1)c1cc(c(cc1O2)OC(=O)C)Cl
• Canonical SMILES: CC(=O)Oc1cc2Oc3cc(OC(=O)C)c(cc3C3(c2cc1Cl)OC(=O)c1c3cccc1)Cl
• InChI: InChI=1S/C24H14Cl2O7/c1-11(27)30-21-9-19-15(7-17(21)25)24(14-6-4-3-5-13(14)23(29)33-24)16-8-18(26)22(31-12(2)28)10-20(16)32-19/h3-10H,1-2H3
• InChIKey: VQVUBYASAICPFU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6'-(acetyloxy)-2',7'-dichloro-3-oxo-3H-spiro[2-benzofuran-1,9'-xanthene]-3'-yl acetate
• IUPAC Traditional name: 6'-(acetyloxy)-2',7'-dichloro-3-oxospiro[2-benzofuran-1,9'-xanthene]-3'-yl acetate
• Synonyms: 2′,7′-Dichlorofluorescein diacetate

Database IDs

• CAS Number: 2044-85-1
• MDL Number: MFCD00037501
• Beilstein Number: 68488
• PubChem SID: 162250152; 24861976
• PubChem CID: 104913

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 4.9100847
• LogD (pH = 7.4): 4.9100847
• Log P: 4.9100847
• Molar Refractivity: 119.1327 cm^3
• Polarizability: 45.948307 Å^3
• Polar Surface Area: 88.13 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: DMSO: soluble
• Melting Point: 232-234 °C(lit.)
• Fluorescence: λex 504 nm; λem 524 nm in 0.1 M Tris pH 8.0 (esterase)

Safety Information

• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305 + P351 + P338
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves
• Storage Temperature: 2-8°C

Product Information

• Purity: ≥95% (HPLC)
• Suitability: suitable for fluorescence
• Product Line: BioReagent
• Empirical Formula (Hill Notation): C24H14Cl2O7

DETAILS

Sigma Aldrich - 35845

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