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Bromophenol Red
CAS: 2800-80-8 | C19H12Br2O5S
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
2800-80-8
Molecular Formula:
C19H12Br2O5S
Molecular Mass:
512.18 g/mol
Names and Synonyms:
Bromophenol Red
Phenol, 4,4′-(1,1-dioxido-3H-2,1-benzoxathiol-3-ylidene)bis[2-bromo-
Phenol, 4,4′-(3H-2,1-benzoxathiol-3-ylidene)bis[2-bromo-, S,S-dioxide
Bromophenol red
o-Toluenesulfonic acid, α,α-bis(3-bromo-4-hydroxyphenyl)-α-hydroxy-, γ-sultone
3H-2,1-Benzoxathiole, phenol deriv.
4,4′-(1,1-Dioxido-3H-2,1-benzoxathiol-3-ylidene)bis[2-bromophenol]
Bromphenol red
Identifiers:
SMILES:
O=S1(=O)OC(c2ccc(O)c(Br)c2)(c2ccc(O)c(Br)c2)c2ccccc21
InChI:
InChI=1S/C19H12Br2O5S/c20-14-9-11(5-7-16(14)22)19(12-6-8-17(23)15(21)10-12)13-3-1-2-4-18(13)27(24,25)26-19/h1-10,22-23H
Key Properties
Melting Point
230 °C
CAS Common Chemistry
Spectral Data
NMR, IR, and Mass spectral data
1H NMR
13C NMR
Predicting NMR spectra...
10 ppm
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8
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1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
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120
100
80
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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.
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 512.18 g/mol | CAS Common Chemistry |
| 512.1750000000001 g/mol | RDKit | |
| 509.877218684 g/mol | RDKit | |
| Canonical SMILES | O=S1(=O)OC(C2=CC=C(O)C(Br)=C2)(C3=CC=C(O)C(Br)=C3)C=4C=CC=CC41 | CAS Common Chemistry |
| InChI | InChI=1S/C19H12Br2O5S/c20-14-9-11(5-7-16(14)22)19(12-6-8-17(23)15(21)10-12)13-3-1-2-4-18(13)27(24,25)26-19/h1-10,22-23H | CAS Common Chemistry |
| InChI Key | InChIKey=OYCLSQDXZMROJK-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 230 °C | CAS Common Chemistry |
| Name | Bromophenol red | CAS Common Chemistry |
| Heavy Atom Count | 27 | 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 | 4.633600000000002 | RDKit |
| Molar Refractivity | 106.2084 | RDKit |
