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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)
CAS: 62637-91-6 | C22H14Br4KO4
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
62637-91-6
Molecular Formula:
C22H14Br4KO4
Molecular Mass:
701.06 g/mol
Names and Synonyms:
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)
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)
Benzoic acid, 2-[(3,5-dibromo-4-hydroxyphenyl)(3,5-dibromo-4-oxo-2,5-cyclohexadien-1-ylidene)methyl]-, ethyl ester, potassium salt
Phenolphthalein, 3′,3′′,5′,5′′-tetrabromo-, ethyl ester, potassium deriv.
Tetrabromophenolphthalein ethyl ester potassium salt
Identifiers:
SMILES:
CCOC(=O)c1ccccc1C(=C1C=C(Br)C(=O)C(Br)=C1)c1cc(Br)c(O)c(Br)c1.[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;
Spectral Data
NMR, IR, and Mass spectral data
1H NMR
13C NMR
Predicting NMR spectra...
10 ppm
9
8
7
6
5
4
3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
140
120
100
80
60
40
20
0 ppm
| Shift (ppm) | DEPT | Assignment |
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Note: These NMR spectra are predicted computationally and may differ from experimental data. Predictions are based on chemical environment analysis.
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 701.06 g/mol | CAS Common Chemistry |
| 701.0640000000001 g/mol | RDKit | |
| 696.726264008 g/mol | RDKit | |
| Canonical SMILES | [K].O=C(OCC)C=1C=CC=CC1C(=C2C=C(Br)C(=O)C(Br)=C2)C3=CC(Br)=C(O)C(Br)=C3 | CAS Common Chemistry |
| 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; | CAS Common Chemistry |
| InChI Key | InChIKey=RHOVEHKFIRCEQZ-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 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) | CAS Common Chemistry |
| Heavy Atom Count | 31 | RDKit |
| Hydrogen Bond Acceptors | 4 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 4 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 63.60000000000001 Ų | RDKit |
| LogP | 6.655300000000005 | RDKit |
| Molar Refractivity | 136.70829999999998 | RDKit |
