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Molecule
Tetrabromophenol Blue
CAS: 4430-25-5 · C19H6Br8O5S
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 4430-25-5
- Molecular Formula
- C19H6Br8O5S
- Molecular Mass
- 985.55 g/mol
Identifiers
CAS Registry Number
4430-25-5
SMILES
O=S1(=O)OC(c2cc(Br)c(O)c(Br)c2)(c2cc(Br)c(O)c(Br)c2)c2c(Br)c(Br)c(Br)c(Br)c21
InChI Key
QPMIVFWZGPTDPN-UHFFFAOYSA-N
InChI
InChI=1S/C19H6Br8O5S/c20-7-1-5(2-8(21)16(7)28)19(6-3-9(22)17(29)10(23)4-6)11-12(24)13(25)14(26)15(27)18(11)33(30,31)32-19/h1-4,28-29H
Names and Synonyms
- Tetrabromophenol Blue Common Name
- Phenol, 4,4′-(4,5,6,7-tetrabromo-1,1-dioxido-3H-2,1-benzoxathiol-3-ylidene)bis[2,6-dibromo- Synonym
- Phenol, 4,4′-(4,5,6,7-tetrabromo-3H-2,1-benzoxathiol-3-ylidene)bis[2,6-dibromo-, S,S-dioxide Synonym
- Tetrabromophenol blue Synonym
- 3H-2,1-Benzoxathiole, phenol deriv. Synonym
- 4,4′-(4,5,6,7-Tetrabromo-1,1-dioxido-3H-2,1-benzoxathiol-3-ylidene)bis[2,6-dibromophenol] Synonym
- Tetrabromphenol blue Synonym
- NSC 11236 Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 985.55 g/mol | CAS Common Chemistry |
| 985.5509999999999 g/mol | RDKit | |
| 985.551 g/mol | RDKit | |
| 985.544 g/mol | chempirical lib | |
| Canonical SMILES | O=S1(=O)OC(C2=CC(Br)=C(O)C(Br)=C2)(C3=CC(Br)=C(O)C(Br)=C3)C=4C(Br)=C(Br)C(Br)=C(Br)C41 | CAS Common Chemistry |
| InChI | InChI=1S/C19H6Br8O5S/c20-7-1-5(2-8(21)16(7)28)19(6-3-9(22)17(29)10(23)4-6)11-12(24)13(25)14(26)15(27)18(11)33(30,31)32-19/h1-4,28-29H | CAS Common Chemistry |
| InChI Key | InChIKey=QPMIVFWZGPTDPN-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | Tetrabromophenol blue | CAS Common Chemistry |
| Heavy Atom Count | 33 | RDKit |
| Hydrogen Bond Acceptors | 5 | RDKit |
| Hydrogen Bond Donors | 2 | RDKit |
| Rotatable Bonds | 2 | RDKit |
| Aromatic Ring Count | 3 | RDKit |
| Topological Polar Surface Area | 83.83000000000001 Ų | RDKit |
| 83.83 Ų | RDKit | |
| LogP | 9.208599999999999 | RDKit |
| 9.2086 | RDKit | |
| 8.68 | chempirical lib | |
| Molar Refractivity | 152.4084 cm³/mol | RDKit |
| Ring Count | 4 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.0526 | RDKit |
| 0.05 | chempirical lib | |
| Exact Mass | 977.3402910920001 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
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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.
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MW = 985.55 g/mol. Edit any field — others recompute live.
