3',6'-dihydroxy-2',4',5',7'-tetraiodo-3H-spiro[2-benzofuran-1,9'-xanthene]-3-one

• ChemBase ID: 127297
• Molecular Formular: C20H8I4O5
• Molecular Mass: 835.8924
• Monoisotopic Mass: 835.65506536
• SMILES: Ic1cc2c(Oc3c(cc(I)c(O)c3I)C32OC(=O)c2ccccc32)c(I)c1O
• Canonical SMILES: O=C1OC2(c3c1cccc3)c1cc(I)c(c(c1Oc1c2cc(I)c(c1I)O)I)O
• InChI: InChI=1S/C20H8I4O5/c21-11-5-9-17(13(23)15(11)25)28-18-10(6-12(22)16(26)14(18)24)20(9)8-4-2-1-3-7(8)19(27)29-20/h1-6,25-26H
• InChIKey: OALHHIHQOFIMEF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3',6'-dihydroxy-2',4',5',7'-tetraiodo-3H-spiro[2-benzofuran-1,9'-xanthene]-3-one
• IUPAC Traditional name: erythrosine
• Synonyms: Erythrosine; Solvent Red 140; Erythrosin B

Database IDs

• CAS Number: 15905-32-5; 16423-68-0
• EC Number: 240-046-0
• MDL Number: MFCD00005044
• PubChem SID: 24851985; 162221618
• PubChem CID: 3259
• CHEMBL: 1332616
• Chemspider ID: 3144
• Unique Ingredient Identifier: PN2ZH5LOQY
• Wikipedia Title: Erythrosine
• Color Index Number: 45430:2

CALCULATED PROPERTIES

• Acid pKa: 6.4986806
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 7.5539722
• LogD (pH = 7.4): 6.229109
• Log P: 7.596121
• Molar Refractivity: 144.6701 cm^3
• Polarizability: 55.940742 Å^3
• Polar Surface Area: 75.99 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Solubility: spirit: soluble
• Melting Point: 303 °C (dec.)(lit.)
• Absorption Wavelength: λmax 533 nm

Safety Information

• RTECS: LM5940000
• German water hazard class: 2
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter

Product Information

• Compostion: Dye content, ≥95%
• Empirical Formula (Hill Notation): C20H8I4O5

DETAILS

Sigma Aldrich - 200964

Packaging
5, 25 g in glass bottle