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Tetrabromophenol Blue
CAS: 4430-25-5 | C19H6Br8O5S
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
4430-25-5
Molecular Formula:
C19H6Br8O5S
Molecular Mass:
985.55 g/mol
Names and Synonyms:
Tetrabromophenol Blue
Phenol, 4,4′-(4,5,6,7-tetrabromo-1,1-dioxido-3H-2,1-benzoxathiol-3-ylidene)bis[2,6-dibromo-
Phenol, 4,4′-(4,5,6,7-tetrabromo-3H-2,1-benzoxathiol-3-ylidene)bis[2,6-dibromo-, S,S-dioxide
Tetrabromophenol blue
3H-2,1-Benzoxathiole, phenol deriv.
4,4′-(4,5,6,7-Tetrabromo-1,1-dioxido-3H-2,1-benzoxathiol-3-ylidene)bis[2,6-dibromophenol]
Tetrabromphenol blue
NSC 11236
Identifiers:
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:
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
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 |
|---|
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 | 985.55 g/mol | CAS Common Chemistry |
| 985.5509999999999 g/mol | RDKit | |
| 977.3402910920001 g/mol | RDKit | |
| 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 |
| LogP | 9.208599999999999 | RDKit |
| Molar Refractivity | 152.4084 | RDKit |
