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

• ChemBase ID: 105933
• Molecular Formular: C20H8Br2N2O9
• Molecular Mass: 580.09352
• Monoisotopic Mass: 577.85965385
• SMILES: Oc1c(Br)c2c(cc1[N+](=O)[O-])C1(OC(=O)c3ccccc13)c1cc(c(O)c(Br)c1O2)[N+](=O)[O-]
• Canonical SMILES: O=C1OC2(c3c1cccc3)c1cc([N+](=O)[O-])c(c(c1Oc1c2cc([N+](=O)[O-])c(c1Br)O)Br)O
• InChI: InChI=1S/C20H8Br2N2O9/c21-13-15(25)11(23(28)29)5-9-17(13)32-18-10(6-12(24(30)31)16(26)14(18)22)20(9)8-4-2-1-3-7(8)19(27)33-20/h1-6,25-26H
• InChIKey: ZBQZBWKNGDEDOA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4',5'-dibromo-3',6'-dihydroxy-2',7'-dinitro-3H-spiro[2-benzofuran-1,9'-xanthene]-3-one
• IUPAC Traditional name: eosin B
• Synonyms: EOSIN B

Database IDs

• CAS Number: 548-24-3; 56360-46-4
• PubChem SID: 162088993
• PubChem CID: 452704
• MeSH Name: Eosine+I+Bluish
• Wikipedia Title: Eosin_B

CALCULATED PROPERTIES

• Acid pKa: 3.7984
• H Acceptors: 7
• H Donor: 2
• LogD (pH = 5.5): 2.6840684
• LogD (pH = 7.4): 1.4564298
• Log P: 5.2978163
• Molar Refractivity: 121.1151 cm^3
• Polarizability: 44.423744 Å^3
• Polar Surface Area: 167.63 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: false

PROPERTIES

Safety Information

• Storage Condition: Room Temperature (15-30°C)

Product Information

• Purity: Dye Content ~85%

DETAILS

MP Biomedicals - 02195164

Free Acid
C.I. 45400
Dye content: ~ 85%