potassium 2,6-dibromo-4-[(3,5-dibromo-4-oxocyclohexa-2,5-dien-1-ylidene)[2-(ethoxycarbonyl)phenyl]methyl]benzen-1-olate

• ChemBase ID: 132976
• Molecular Formular: C22H13Br4KO4
• Molecular Mass: 700.05052
• Monoisotopic Mass: 695.71843858
• SMILES: CCOC(=O)c1ccccc1/C(=C/1\C=C(C(=O)C(=C1)Br)Br)/c1cc(c(c(c1)Br)[O-])Br.[K+]
• Canonical SMILES: CCOC(=O)c1ccccc1/C(=C/1\C=C(Br)C(=O)C(=C1)Br)/c1cc(Br)c(c(c1)Br)[O-].[K+]
• InChI: InChI=1S/C22H14Br4O4.K/c1-2-30-22(29)14-6-4-3-5-13(14)19(11-7-15(23)20(27)16(24)8-11)12-9-17(25)21(28)18(26)10-12;/h3-10,27H,2H2,1H3;/q;+1/p-1
• InChIKey: WCIQBKUTYDIBJC-UHFFFAOYSA-M

NAMES AND DATABASE IDS

Names

• IUPAC name: potassium 2,6-dibromo-4-[(3,5-dibromo-4-oxocyclohexa-2,5-dien-1-ylidene)[2-(ethoxycarbonyl)phenyl]methyl]benzen-1-olate
• IUPAC Traditional name: potassium 2,6-dibromo-4-[(3,5-dibromo-4-oxocyclohexa-2,5-dien-1-ylidene)[2-(ethoxycarbonyl)phenyl]methyl]benzenolate
• Synonyms: Tetrabromophenolphthalein ethyl ester potassium salt; 3′,3′′,5′,5′′-Tetrabromophenolphthalein ethyl ester potassium salt; 四溴酚酞乙酯钾盐; 3′,3′′,5′,5′′-四溴酚酞乙酯 钾盐

Database IDs

• CAS Number: 62637-91-6
• EC Number: 263-661-6
• MDL Number: MFCD00011662
• Beilstein Number: 3848263
• PubChem SID: 162227253; 24847193
• PubChem CID: 23689366

CALCULATED PROPERTIES

• Acid pKa: 6.1935096
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 7.0816946
• LogD (pH = 7.4): 5.980298
• Log P: 7.1610975
• Molar Refractivity: 153.8506 cm^3
• Polarizability: 49.62242 Å^3
• Polar Surface Area: 66.43 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Melting Point: 210 °C (dec.)(lit.); ca 273°C dec.
• Absorption Wavelength: λmax 386 nm (2nd); λmax 593 nm

Safety Information

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

Product Information

• Purity: ~90%
• Grade: indicator grade
• pH Range: 3.0 - 5.0, yellow to blue
• Visual Transition Interval: 3.0 - 3.5, yellow to light green; 4.2 - 4.9, blue-green to blue-violet
• Empirical Formula (Hill Notation): C22H13Br4KO4

DETAILS

Sigma Aldrich - 114774

Packaging
1, 5 g in glass bottle

REFERENCES

• Acid-base indicator: pH 3.0-4.2.
• Reagent for detection of proteins.
• Indicator for ion-pair extraction titration.