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Molecule
Bromothymol Blue
CAS: 76-59-5 · C27H28Br2O5S
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 76-59-5
- Molecular Formula
- C27H28Br2O5S
- Molecular Mass
- 624.39 g/mol
Identifiers
CAS Registry Number
76-59-5
SMILES
Cc1c(C2(c3cc(C(C)C)c(O)c(Br)c3C)OS(=O)(=O)c3ccccc32)cc(C(C)C)c(O)c1Br
InChI Key
NUHCTOLBWMJMLX-UHFFFAOYSA-N
InChI
InChI=1S/C27H28Br2O5S/c1-13(2)17-11-20(15(5)23(28)25(17)30)27(19-9-7-8-10-22(19)35(32,33)34-27)21-12-18(14(3)4)26(31)24(29)16(21)6/h7-14,30-31H,1-6H3
Names and Synonyms
- Bromothymol Blue Common Name
- Phenol, 4,4′-(1,1-dioxido-3H-2,1-benzoxathiol-3-ylidene)bis[2-bromo-3-methyl-6-(1-methylethyl)- Synonym
- Bromothymol blue Synonym
- Thymol, 6,6′-(3H-2,1-benzoxathiol-3-ylidene)bis[2-bromo-, S,S-dioxide Synonym
- Phenol, 4,4′-(3H-2,1-benzoxathiol-3-ylidene)bis[2-bromo-3-methyl-6-(1-methylethyl)-, S,S-dioxide Synonym
- 3H-2,1-Benzoxathiole, phenol deriv. Synonym
- 4,4′-(1,1-Dioxido-3H-2,1-benzoxathiol-3-ylidene)bis[2-bromo-3-methyl-6-(1-methylethyl)phenol] Synonym
- 3,3′-Dibromothymolsulfonphthalein Synonym
- Dibromothymolsulfophthalein Synonym
- Bromthymol blue Synonym
- 3,3′-Dibromothymolsulfophthalein Synonym
- NSC 7819 Synonym
- Bromothymolsulfonephthalein Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 624.39 g/mol | CAS Common Chemistry |
| 624.3910000000003 g/mol | RDKit | |
| 624.391 g/mol | RDKit | |
| 624.384 g/mol | chempirical lib | |
| Wikipedia Url | https://en.wikipedia.org/wiki/Bromothymol_blue | CAS Common Chemistry |
| Canonical SMILES | O=S1(=O)OC(C=2C=CC=CC21)(C3=CC(=C(O)C(Br)=C3C)C(C)C)C4=CC(=C(O)C(Br)=C4C)C(C)C | CAS Common Chemistry |
| InChI | InChI=1S/C27H28Br2O5S/c1-13(2)17-11-20(15(5)23(28)25(17)30)27(19-9-7-8-10-22(19)35(32,33)34-27)21-12-18(14(3)4)26(31)24(29)16(21)6/h7-14,30-31H,1-6H3 | CAS Common Chemistry |
| InChI Key | InChIKey=NUHCTOLBWMJMLX-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 201 °C | CAS Common Chemistry |
| Name | Bromothymol blue | CAS Common Chemistry |
| Heavy Atom Count | 35 | RDKit |
| Hydrogen Bond Acceptors | 5 | RDKit |
| Hydrogen Bond Donors | 2 | RDKit |
| Rotatable Bonds | 4 | RDKit |
| Aromatic Ring Count | 3 | RDKit |
| Topological Polar Surface Area | 83.83 Ų | RDKit |
| LogP | 7.497240000000007 | RDKit |
| 7.4972 | RDKit | |
| 7.25 | chempirical lib | |
| Molar Refractivity | 143.86039999999986 cm³/mol | RDKit |
| Ring Count | 4 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.3333 | RDKit |
| 0.33 | chempirical lib | |
| Exact Mass | 622.0024191959999 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 = 624.39 g/mol. Edit any field — others recompute live.
