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

• ChemBase ID: 104968
• Molecular Formular: C20H8Br4O5
• Molecular Mass: 647.89052
• Monoisotopic Mass: 643.71052136
• SMILES: Oc1c(Br)c2c(cc1Br)C1(OC(=O)c3c1cccc3)c1c(O2)c(Br)c(O)c(Br)c1
• Canonical SMILES: O=C1OC2(c3c1cccc3)c1cc(Br)c(c(c1Oc1c2cc(Br)c(c1Br)O)Br)O
• InChI: InChI=1S/C20H8Br4O5/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: DBZJJPROPLPMSN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2',4',5',7'-tetrabromo-3',6'-dihydroxy-3H-spiro[2-benzofuran-1,9'-xanthene]-3-one
• IUPAC Traditional name: solvent red 43; bromeosin
• Synonyms: 2',4',5',7'-Tetrabromofluorescein; Eosin yellowish; Solvent Red 43; EOSIN Y; 2′,4′,5′,7′-Tetrabromofluorescein; Acid Red 87; Bromo acid J. TS, XL, or XX; Bromofluorescein; Bronze Bromo ES; Eosin Y; 2′,4′,5′,7′-四溴荧光素; 四溴荧光黄; 曙红 Y; 曙红微黄; 溶剂红 43; 酸性红 87; 醇溶伊红; 伊红 Y

Database IDs

• CAS Number: 15086-94-9
• EC Number: 239-138-3
• MDL Number: MFCD00036189
• PubChem SID: 24857691; 162092039; 24853789; 24894536
• PubChem CID: 27020
• Color Index Number: 45380:2

CALCULATED PROPERTIES

• Acid pKa: 6.00245
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 6.829657
• LogD (pH = 7.4): 4.7812443
• Log P: 6.9553533
• Molar Refractivity: 121.7113 cm^3
• Polarizability: 46.384624 Å^3
• Polar Surface Area: 75.99 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Solubility: spirit: soluble
• Absorption Wavelength: λmax 524 nm

Safety Information

• Storage Condition: Room Temperature (15-30°C)
• RTECS: LM5800000
• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: R:36/37/38
• Safety Statements: S:20-25-26-37/39
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter

Product Information

• Purity: Dye Content ~99%
• Compostion: Dye content, ~99%; Dye content, 99%
• Empirical Formula (Hill Notation): C20H8Br4O5

DETAILS

MP Biomedicals - 02157922

Free Acid
C.I. 45380:2
Dye content: ~ 99%

Sigma Aldrich - E4009

Packaging
5, 25 g in glass bottle

Sigma Aldrich - 230251

Packaging
25 g in glass bottle