3',6'-dihydroxy-4',5'-dinitro-3H-spiro[2-benzofuran-1,9'-xanthene]-3-one

• ChemBase ID: 158538
• Molecular Formular: C20H10N2O9
• Molecular Mass: 422.3014
• Monoisotopic Mass: 422.03862991
• SMILES: c1ccc2c(c1)C(=O)OC12c2ccc(c(c2Oc2c1ccc(c2[N+](=O)[O-])O)[N+](=O)[O-])O
• Canonical SMILES: O=C1OC2(c3c1cccc3)c1ccc(c(c1Oc1c2ccc(c1[N+](=O)[O-])O)[N+](=O)[O-])O
• InChI: InChI=1S/C20H10N2O9/c23-13-7-5-11-17(15(13)21(26)27)30-18-12(6-8-14(24)16(18)22(28)29)20(11)10-4-2-1-3-9(10)19(25)31-20/h1-8,23-24H
• InChIKey: RYCIBGACBRAXBM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3',6'-dihydroxy-4',5'-dinitro-3H-spiro[2-benzofuran-1,9'-xanthene]-3-one
• IUPAC Traditional name: 3',6'-dihydroxy-4',5'-dinitrospiro[2-benzofuran-1,9'-xanthene]-3-one
• Synonyms: 4′,5′-Dinitrofluorescein

Database IDs

• CAS Number: 24545-86-6
• EC Number: 246-308-0
• MDL Number: MFCD00042746
• Beilstein Number: 68725
• PubChem SID: 162252674
• PubChem CID: 90537

CALCULATED PROPERTIES

• Acid pKa: 5.0003376
• H Acceptors: 7
• H Donor: 2
• LogD (pH = 5.5): 2.9507346
• LogD (pH = 7.4): 0.25653926
• Log P: 3.7603111
• Molar Refractivity: 105.8695 cm^3
• Polarizability: 38.354168 Å^3
• Polar Surface Area: 167.63 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 185 °C (dec.)(lit.)

Safety Information

• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26-36
• 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

Product Information

• Compostion: Dye content, 85%
• Empirical Formula (Hill Notation): C20H10N2O9