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Molecule
Bromochlorophenol Blue
CAS: 2553-71-1 · C19H10Br2Cl2O5S
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 2553-71-1
- Molecular Formula
- C19H10Br2Cl2O5S
- Molecular Mass
- 581.06 g/mol
Identifiers
CAS Registry Number
2553-71-1
SMILES
O=S1(=O)OC(c2cc(Cl)c(O)c(Br)c2)(c2cc(Cl)c(O)c(Br)c2)c2ccccc21
InChI Key
MDGFKZKMIQQRPU-UHFFFAOYSA-N
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
Names and Synonyms
- Bromochlorophenol Blue Synonym
- Phenol, 4,4′-(1,1-dioxido-3H-2,1-benzoxathiol-3-ylidene)bis[2-bromo-6-chloro- Synonym
- Phenol, 4,4′-(3H-2,1-benzoxathiol-3-ylidene)bis[2-bromo-6-chloro-, S,S-dioxide Synonym
- Bromochlorophenol blue Synonym
- o-Toluenesulfonic acid, α,α-bis(3-bromo-5-chloro-4-hydroxyphenyl)-α-hydroxy-, γ-sultone Synonym
- 3H-2,1-Benzoxathiole, phenol deriv. Synonym
- 4,4′-(1,1-Dioxido-3H-2,1-benzoxathiol-3-ylidene)bis[2-bromo-6-chlorophenol] Synonym
- Bromchlorophenol blue Synonym
- NSC 7816 Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 581.06 g/mol | CAS Common Chemistry |
| 581.065 g/mol | RDKit | |
| 581.052 g/mol | chempirical lib | |
| 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 |
| 83.83 Ų | RDKit | |
| LogP | 5.940400000000004 | RDKit |
| 5.9404 | RDKit | |
| Molar Refractivity | 116.22839999999998 cm³/mol | RDKit |
| Ring Count | 4 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.0526 | RDKit |
| 0.05 | chempirical lib | |
| Exact Mass | 577.7992739800001 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
9
8
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5
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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.
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MW = 581.06 g/mol. Edit any field — others recompute live.
