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Bromochlorophenol Blue
CAS: 2553-71-1 | C19H10Br2Cl2O5S
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
2553-71-1
Molecular Formula:
C19H10Br2Cl2O5S
Molecular Mass:
581.06 g/mol
Names and Synonyms:
Bromochlorophenol Blue
Phenol, 4,4′-(1,1-dioxido-3H-2,1-benzoxathiol-3-ylidene)bis[2-bromo-6-chloro-
Phenol, 4,4′-(3H-2,1-benzoxathiol-3-ylidene)bis[2-bromo-6-chloro-, S,S-dioxide
Bromochlorophenol blue
o-Toluenesulfonic acid, α,α-bis(3-bromo-5-chloro-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-bromo-6-chlorophenol]
Bromchlorophenol blue
NSC 7816
Identifiers:
SMILES:
O=S1(=O)OC(c2cc(Cl)c(O)c(Br)c2)(c2cc(Cl)c(O)c(Br)c2)c2ccccc21
InChI:
InChI=1S/C19H10Br2Cl2O5S/c20-12-5-9(7-14(22)17(12)24)19(10-6-13(21)18(25)15(23)8-10)11-3-1-2-4-16(11)29(26,27)28-19/h1-8,24-25H
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 | 581.06 g/mol | CAS Common Chemistry |
| 581.065 g/mol | RDKit | |
| 577.7992739800001 g/mol | RDKit | |
| Canonical SMILES | O=S1(=O)OC(C2=CC(Cl)=C(O)C(Br)=C2)(C3=CC(Cl)=C(O)C(Br)=C3)C=4C=CC=CC41 | CAS Common Chemistry |
| InChI | InChI=1S/C19H10Br2Cl2O5S/c20-12-5-9(7-14(22)17(12)24)19(10-6-13(21)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=MDGFKZKMIQQRPU-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | Bromochlorophenol 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 | 5.940400000000004 | RDKit |
| Molar Refractivity | 116.22839999999998 | RDKit |
