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Bromothymol Blue
CAS: 76-59-5 | C27H28Br2O5S
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
76-59-5
Molecular Formula:
C27H28Br2O5S
Molecular Mass:
624.39 g/mol
Names and Synonyms:
Bromothymol Blue
Phenol, 4,4′-(1,1-dioxido-3H-2,1-benzoxathiol-3-ylidene)bis[2-bromo-3-methyl-6-(1-methylethyl)-
Bromothymol blue
Thymol, 6,6′-(3H-2,1-benzoxathiol-3-ylidene)bis[2-bromo-, S,S-dioxide
Phenol, 4,4′-(3H-2,1-benzoxathiol-3-ylidene)bis[2-bromo-3-methyl-6-(1-methylethyl)-, S,S-dioxide
3H-2,1-Benzoxathiole, phenol deriv.
4,4′-(1,1-Dioxido-3H-2,1-benzoxathiol-3-ylidene)bis[2-bromo-3-methyl-6-(1-methylethyl)phenol]
3,3′-Dibromothymolsulfonphthalein
Dibromothymolsulfophthalein
Bromthymol blue
3,3′-Dibromothymolsulfophthalein
NSC 7819
Bromothymolsulfonephthalein
Identifiers:
SMILES:
Cc1c(C2(c3cc(C(C)C)c(O)c(Br)c3C)OS(=O)(=O)c3ccccc32)cc(C(C)C)c(O)c1Br
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
Key Properties
Melting Point
201 °C
CAS Common Chemistry
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 | 624.39 g/mol | CAS Common Chemistry |
| 624.3910000000003 g/mol | RDKit | |
| 622.0024191959999 g/mol | RDKit | |
| 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 |
| Molar Refractivity | 143.86039999999986 | RDKit |
