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Bromophenol Blue
CAS: 115-39-9 | C19H10Br4O5S
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
115-39-9
Molecular Formula:
C19H10Br4O5S
Molecular Mass:
669.97 g/mol
Names and Synonyms:
Bromophenol Blue
Phenol, 4,4′-(1,1-dioxido-3H-2,1-benzoxathiol-3-ylidene)bis[2,6-dibromo-
Phenol, 4,4′-(3H-2,1-benzoxathiol-3-ylidene)bis[2,6-dibromo-, S,S-dioxide
Bromophenol Blue
3H-2,1-Benzoxathiole, phenol deriv.
4,4′-(1,1-Dioxido-3H-2,1-benzoxathiol-3-ylidene)bis[2,6-dibromophenol]
Albutest
Bromphenol blue
3′,3′′,5′,5′′-Tetrabromophenolsulfophthalein
Tetrabromophenolsulfophthalein
NSC 7818
BPB 670
Identifiers:
SMILES:
O=S1(=O)OC(c2cc(Br)c(O)c(Br)c2)(c2cc(Br)c(O)c(Br)c2)c2ccccc21
InChI:
InChI=1S/C19H10Br4O5S/c20-12-5-9(6-13(21)17(12)24)19(10-7-14(22)18(25)15(23)8-10)11-3-1-2-4-16(11)29(26,27)28-19/h1-8,24-25H
Key Properties
Melting Point
279 °C (decomp)
CAS Common Chemistry
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 | 669.97 g/mol | CAS Common Chemistry |
| 669.9670000000001 g/mol | RDKit | |
| 665.69824282 g/mol | RDKit | |
| Wikipedia Url | https://en.wikipedia.org/wiki/Bromophenol_blue | CAS Common Chemistry |
| Canonical SMILES | O=S1(=O)OC(C2=CC(Br)=C(O)C(Br)=C2)(C3=CC(Br)=C(O)C(Br)=C3)C=4C=CC=CC41 | CAS Common Chemistry |
| InChI | InChI=1S/C19H10Br4O5S/c20-12-5-9(6-13(21)17(12)24)19(10-7-14(22)18(25)15(23)8-10)11-3-1-2-4-16(11)29(26,27)28-19/h1-8,24-25H | CAS Common Chemistry |
| InChI Key | InChIKey=UDSAIICHUKSCKT-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 279 °C (decomp) | CAS Common Chemistry |
| Name | Bromophenol Blue | CAS Common Chemistry |
| Bromophenol blue | CAS Common Chemistry | |
| Heavy Atom Count | 29 | 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 | 6.158600000000003 | RDKit |
| Molar Refractivity | 121.6084 | RDKit |
