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| CAS No.: | 62637-91-6 |
|---|---|
| Name: | TETRABROMOPHENOLPHTHALEIN ETHYL ESTER POTASSIUM SALT |
| Molecular Structure: | |
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| Formula: | C22H13Br4KO4 |
| Molecular Weight: | 718.07 |
| Synonyms: | Benzoicacid, 2-[(3,5-dibromo-4-hydroxyphenyl)(3,5-dibromo-4-oxo-2,5-cyclohexadien-1-ylidene)methyl]-,ethyl ester, potassium salt (9CI);Phenolphthalein, 3',3'',5',5''-tetrabromo-,ethyl ester, potassium deriv. (6CI);Tetrabromophenolphthalein ethyl esterpotassium salt; |
| EINECS: | 263-661-6 |
| Melting Point: | 210 °C (dec.)(lit.) |
| Boiling Point: | 619.9 °C at 760 mmHg |
| Solubility: | Soluble in water. |
| Appearance: | blue to blue-black crystalline powder or granules |
| Safety: | 24/25 |
| PSA: | 66.43000 |
| LogP: | 7.47430 |
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Specification
The Benzoic acid, 2-[(3, 5-dibromo-4-hydroxyphenyl)(3, 5-dibromo-4-oxo-2, 5-cyclohexadien-1-ylidene)methyl]-, ethyl ester, potassium salt (1:1), with the CAS registry number 62637-91-6, is also known as Benzoic acid, 2-((3, 5-dibromo-4-hydroxyphenyl)(3, 5-dibromo-4-oxo-2, 5-cyclohexadien-1-ylidene)methyl)-, ethyl ester, potassium salt. It belongs to the product categories of Analytical Chemistry; Classes of Metal Compounds; Indicator (pH); Ion Association; K (Potassium) Compounds (excluding simple potassium salts); pH Indicators; Typical Metal Compounds; Stains and Dyes. Its EINECS registry number is 263-661-6. This chemical's molecular formula is C22H13Br4KO4 and molecular weight is 700.05. What's more, its IUPAC name is Potassium 2, 6-dibromo-4-[(3, 5-dibromo-4-oxocyclohexa-2, 5-dien-1-ylidene)-(2-ethoxycarbonylphenyl)methyl]phenolate. During using it, you should avoid contacting with skin and eyes. In addition, it must be stored in airtight containers and placed in a dry, cool place. Meanwhile, it should be kept away from oxidant. Besides, it can be used as extraction titration indicator for determination of protein.
Physical properties about Benzoic acid, 2-[(3, 5-dibromo-4-hydroxyphenyl)(3, 5-dibromo-4-oxo-2, 5-cyclohexadien-1-ylidene)methyl]-, ethyl ester, potassium salt (1:1) are: (1)ACD/LogP: 6.96; (2)# of Rule of 5 Violations: 2; (3)ACD/LogD (pH 5.5): 6.89; (4)ACD/LogD (pH 7.4): 5.79; (5)ACD/BCF (pH 5.5): 97871.74; (6)ACD/BCF (pH 7.4): 7760.48; (7)ACD/KOC (pH 5.5): 124137.52; (8)ACD/KOC (pH 7.4): 9843.16; (9)#H bond acceptors: 4; (10)#H bond donors: 1; (11)#Freely Rotating Bonds: 6; (12)Polar Surface Area: 63.6 Å2; (13)Flash Point: 328.7 °C; (14)Enthalpy of Vaporization: 95.24 kJ/mol; (15)Boiling Point: 619.9 °C at 760 mmHg; (16)Vapour Pressure: 5.87E-16 mmHg at 25 °C.
You can still convert the following datas into molecular structure:
(1) SMILES: [K+].Br\C3=C\C(=C(/c1cc(Br)c([O-])c(Br)c1)c2ccccc2C(=O)OCC)\C=C(\Br)C3=O
(2) InChI: InChI=1/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
(3) InChIKey: WCIQBKUTYDIBJC-REWHXWOFAK