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Molecule
Bromocresol Purple
CAS: 115-40-2 · C21H16Br2O5S
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 115-40-2
- Molecular Formula
- C21H16Br2O5S
- Molecular Mass
- 540.23 g/mol
Identifiers
CAS Registry Number
115-40-2
SMILES
Cc1cc(C2(c3cc(C)c(O)c(Br)c3)OS(=O)(=O)c3ccccc32)cc(Br)c1O
InChI Key
ABIUHPWEYMSGSR-UHFFFAOYSA-N
InChI
InChI=1S/C21H16Br2O5S/c1-11-7-13(9-16(22)19(11)24)21(14-8-12(2)20(25)17(23)10-14)15-5-3-4-6-18(15)29(26,27)28-21/h3-10,24-25H,1-2H3
Names and Synonyms
- Bromocresol Purple Synonym
- Phenol, 4,4′-(1,1-dioxido-3H-2,1-benzoxathiol-3-ylidene)bis[2-bromo-6-methyl- Synonym
- o-Cresol, 4,4′-(3H-2,1-benzoxathiol-3-ylidene)bis[6-bromo-, S,S-dioxide Synonym
- Phenol, 4,4′-(3H-2,1-benzoxathiol-3-ylidene)bis[2-bromo-6-methyl-, S,S-dioxide Synonym
- Bromocresol purple Synonym
- o-Toluenesulfonic acid, α,α-bis(5-bromo-4-hydroxy-m-tolyl)-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-methylphenol] Synonym
- Bromcresol purple Synonym
- NSC 374134 Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 540.23 g/mol | CAS Common Chemistry |
| 540.2290000000002 g/mol | RDKit | |
| 540.229 g/mol | RDKit | |
| 540.222 g/mol | chempirical lib | |
| Wikipedia Url | https://en.wikipedia.org/wiki/Bromocresol_purple | CAS Common Chemistry |
| Canonical SMILES | O=S1(=O)OC(C2=CC(Br)=C(O)C(=C2)C)(C3=CC(Br)=C(O)C(=C3)C)C=4C=CC=CC41 | CAS Common Chemistry |
| InChI | InChI=1S/C21H16Br2O5S/c1-11-7-13(9-16(22)19(11)24)21(14-8-12(2)20(25)17(23)10-14)15-5-3-4-6-18(15)29(26,27)28-21/h3-10,24-25H,1-2H3 | CAS Common Chemistry |
| InChI Key | InChIKey=ABIUHPWEYMSGSR-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 241.5 °C | CAS Common Chemistry |
| Name | Bromocresol purple | 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 | 83.83 Ų | RDKit |
| LogP | 5.250440000000005 | RDKit |
| 5.2504 | RDKit | |
| 4.91 | chempirical lib | |
| Molar Refractivity | 115.68240000000002 cm³/mol | RDKit |
| Ring Count | 4 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.1429 | RDKit |
| 0.14 | chempirical lib | |
| Exact Mass | 537.908518812 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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| Shift (ppm) | Multiplicity | Integration | Assignment |
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200 ppm
180
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| 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.
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MW = 540.23 g/mol. Edit any field — others recompute live.
