2-(4,5-dibromo-6-hydroxy-2,7-dinitro-3-oxo-3H-xanthen-9-yl)benzoic acid

• ChemBase ID: 145809
• Molecular Formular: C20H8Br2N2O9
• Molecular Mass: 580.09352
• Monoisotopic Mass: 577.85965385
• SMILES: c1ccc(c(c1)c1c2cc(c(c(c2oc2c(c(=O)c(cc12)[N+](=O)[O-])Br)Br)O)[N+](=O)[O-])C(=O)O
• Canonical SMILES: OC(=O)c1ccccc1c1c2cc([N+](=O)[O-])c(=O)c(c2oc2c1cc([N+](=O)[O-])c(c2Br)O)Br
• InChI: InChI=1S/C20H8Br2N2O9/c21-14-16(25)11(23(29)30)5-9-13(7-3-1-2-4-8(7)20(27)28)10-6-12(24(31)32)17(26)15(22)19(10)33-18(9)14/h1-6,25H,(H,27,28)
• InChIKey: YDIYPOHFEIEJPE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(4,5-dibromo-6-hydroxy-2,7-dinitro-3-oxo-3H-xanthen-9-yl)benzoic acid
• IUPAC Traditional name: 2-(4,5-dibromo-3-hydroxy-2,7-dinitro-6-oxoxanthen-9-yl)benzoic acid
• Synonyms: Acid Red 91; Eosin B

Database IDs

• CAS Number: 56360-46-4
• MDL Number: MFCD00066762
• PubChem SID: 24852757; 162240011
• PubChem CID: 29091
• Color Index Number: 45400

CALCULATED PROPERTIES

• Acid pKa: 1.7717102
• H Acceptors: 9
• H Donor: 2
• LogD (pH = 5.5): 0.5151406
• LogD (pH = 7.4): -0.9607219
• Log P: 3.7310734
• Molar Refractivity: 132.2631 cm^3
• Polarizability: 44.359535 Å^3
• Polar Surface Area: 175.47 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Solubility: spirit: soluble
• Melting Point: 275 °C (dec.)(lit.)
• Absorption Wavelength: λmax 522 nm

Safety Information

• German water hazard class: 3
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter

Product Information

• Compostion: Dye content, ≥85% Br content; Dye content, 95%
• Empirical Formula (Hill Notation): C20H8Br2N2O9

DETAILS

Sigma Aldrich - 212954

Packaging
25 g in glass bottle