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Molecule
Tetrabromophenolphthalein
CAS: 76-62-0 · C20H10Br4O4
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 76-62-0
- Molecular Formula
- C20H10Br4O4
- Molecular Mass
- 633.91 g/mol
Identifiers
CAS Registry Number
76-62-0
SMILES
O=C1OC(c2cc(Br)c(O)c(Br)c2)(c2cc(Br)c(O)c(Br)c2)c2ccccc21
InChI Key
OBRGVMYQZVQHGO-UHFFFAOYSA-N
InChI
InChI=1S/C20H10Br4O4/c21-13-5-9(6-14(22)17(13)25)20(10-7-15(23)18(26)16(24)8-10)12-4-2-1-3-11(12)19(27)28-20/h1-8,25-26H
Names and Synonyms
- Tetrabromophenolphthalein Common Name
- 1(3H)-Isobenzofuranone, 3,3-bis(3,5-dibromo-4-hydroxyphenyl)- Synonym
- Phenolphthalein, 3′,3′′,5′,5′′-tetrabromo- Synonym
- 3,3-Bis(3,5-dibromo-4-hydroxyphenyl)-1(3H)-isobenzofuranone Synonym
- Tetrabromophenolphthalein Synonym
- 3′,3′′,5′,5′′-Tetrabromophenolphthalein Synonym
- NSC 21261 Synonym
- A 84568 Synonym
- 3,3-Bis(3,5-dibromo-4-hydroxyphenyl)-2-benzofuran-1-one Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 633.91 g/mol | CAS Common Chemistry |
| 633.912 g/mol | RDKit | |
| Canonical SMILES | O=C1OC(C2=CC(Br)=C(O)C(Br)=C2)(C3=CC(Br)=C(O)C(Br)=C3)C=4C=CC=CC14 | CAS Common Chemistry |
| InChI | InChI=1S/C20H10Br4O4/c21-13-5-9(6-14(22)17(13)25)20(10-7-15(23)18(26)16(24)8-10)12-4-2-1-3-11(12)19(27)28-20/h1-8,25-26H | CAS Common Chemistry |
| InChI Key | InChIKey=OBRGVMYQZVQHGO-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 296 °C | CAS Common Chemistry |
| Name | Tetrabromophenolphthalein | CAS Common Chemistry |
| Heavy Atom Count | 28 | RDKit |
| Hydrogen Bond Acceptors | 4 | RDKit |
| Hydrogen Bond Donors | 2 | RDKit |
| Rotatable Bonds | 2 | RDKit |
| Aromatic Ring Count | 3 | RDKit |
| Topological Polar Surface Area | 66.76 Ų | RDKit |
| LogP | 6.6101000000000045 | RDKit |
| 6.6101 | RDKit | |
| Molar Refractivity | 118.75309999999999 cm³/mol | RDKit |
| Ring Count | 4 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.05 | RDKit |
| Exact Mass | 629.7312572000001 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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1
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| Shift (ppm) | Multiplicity | Integration | Assignment |
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200 ppm
180
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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.
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MW = 633.91 g/mol. Edit any field — others recompute live.
