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

• ChemBase ID: 103618
• Molecular Formular: C20H10Br2O5
• Molecular Mass: 490.0984
• Monoisotopic Mass: 487.88949742
• SMILES: Oc1c(Br)c2c(cc1)C1(OC(=O)c3c1cccc3)c1c(O2)c(Br)c(O)cc1
• Canonical SMILES: O=C1OC2(c3c1cccc3)c1ccc(c(c1Oc1c2ccc(c1Br)O)Br)O
• InChI: InChI=1S/C20H10Br2O5/c21-15-13(23)7-5-11-17(15)26-18-12(6-8-14(24)16(18)22)20(11)10-4-2-1-3-9(10)19(25)27-20/h1-8,23-24H
• InChIKey: ZDTNHRWWURISAA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4',5'-dibromo-3',6'-dihydroxy-3H-spiro[2-benzofuran-1,9'-xanthene]-3-one
• IUPAC Traditional name: 4',5'-dibromofluorescein
• Synonyms: 4′,5′-Dibromofluorescein; C.I. 45370; 4',5'-Dibromofluorescein; Solvent Red 72; 4',5'-DIBROMOFLUORESCEIN; 溶剂红 72; 4′,5′-二溴荧光素; 4',5'-二溴荧光素

Database IDs

• CAS Number: 596-03-2
• EC Number: 209-876-0
• MDL Number: MFCD00005042
• Beilstein Number: 57189
• Merck Index: 143022
• PubChem SID: 162091335; 24852976
• PubChem CID: 11689
• Color Index Number: 45370:1; 45370

CALCULATED PROPERTIES

• Acid pKa: 7.3556633
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 5.4118576
• LogD (pH = 7.4): 5.038624
• Log P: 5.417848
• Molar Refractivity: 106.4657 cm^3
• Polarizability: 40.20727 Å^3
• Polar Surface Area: 75.99 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Melting Point: 270-273 °C(lit.); 270-273°C
• Absorption Wavelength: λmax 450 nm

Safety Information

• Storage Condition: Room Temperature (15-30°C)
• RTECS: LM5200000
• European Hazard Symbols: Toxic (T); Irritant (Xi)
• UN Number: 2811
• German water hazard class: 3
• Hazard Class: 6.1
• Packing Group: 3
• Risk Statements: 25; 36/37/38
• Safety Statements: 26-37; 45
• TSCA Listed: 是
• GHS Pictograms: GHS06; GHS07
• GHS Signal Word: Danger
• GHS Hazard statements: H301; H315-H319-H335
• GHS Precautionary statements: P261-P305+P351+P338-P302+P352-P321-P405-P501A; P301 + P310
• Personal Protective Equipment: Eyeshields, Faceshields, Gloves, type P2 (EN 143) respirator cartridges
• RID/ADR: UN 2811 6.1/PG 3

Product Information

• Purity: ca. 95% dye content
• Grade: for microscopy
• Compostion: Dye content, 95%
• Empirical Formula (Hill Notation): C20H10Br2O5

DETAILS

MP Biomedicals - 02152466

C.I. 45370:1

Sigma Aldrich - 216720

Packaging
5 g in glass bottle