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Molecule
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
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Basic Information
- CAS Registry Number
- 62637-91-6
- Molecular Formula
- C22H14Br4KO4
- Molecular Mass
- 701.06 g/mol
Identifiers
CAS Registry Number
62637-91-6
SMILES
CCOC(=O)c1ccccc1C(=C1C=C(Br)C(=O)C(Br)=C1)c1cc(Br)c(O)c(Br)c1.[K]
InChI Key
RHOVEHKFIRCEQZ-UHFFFAOYSA-N
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;
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) Synonym
- 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) Synonym
- Benzoic acid, 2-[(3,5-dibromo-4-hydroxyphenyl)(3,5-dibromo-4-oxo-2,5-cyclohexadien-1-ylidene)methyl]-, ethyl ester, potassium salt Synonym
- Phenolphthalein, 3′,3′′,5′,5′′-tetrabromo-, ethyl ester, potassium deriv. Synonym
- Tetrabromophenolphthalein ethyl ester potassium salt Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 701.06 g/mol | CAS Common Chemistry |
| 701.0640000000001 g/mol | RDKit | |
| 701.064 g/mol | RDKit | |
| 702.072 g/mol | chempirical lib | |
| 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 |
| 63.6 Ų | RDKit | |
| LogP | 6.655300000000005 | RDKit |
| 6.6553 | RDKit | |
| 6.27 | chempirical lib | |
| Molar Refractivity | 136.70829999999998 cm³/mol | RDKit |
| Ring Count | 3 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.0909 | RDKit |
| 0.09 | chempirical lib | |
| Exact Mass | 696.726264008 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
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200 ppm
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| 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.
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MW = 701.06 g/mol. Edit any field — others recompute live.
