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Molecule
Bromocresol Green
CAS: 76-60-8 · C21H14Br4O5S
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 76-60-8
- Molecular Formula
- C21H14Br4O5S
- Molecular Mass
- 698.02 g/mol
Identifiers
CAS Registry Number
76-60-8
SMILES
Cc1c(C2(c3cc(Br)c(O)c(Br)c3C)OS(=O)(=O)c3ccccc32)cc(Br)c(O)c1Br
InChI Key
FRPHFZCDPYBUAU-UHFFFAOYSA-N
InChI
InChI=1S/C21H14Br4O5S/c1-9-12(7-14(22)19(26)17(9)24)21(13-8-15(23)20(27)18(25)10(13)2)11-5-3-4-6-16(11)31(28,29)30-21/h3-8,26-27H,1-2H3
Names and Synonyms
- Bromocresol Green Common Name
- Phenol, 4,4′-(1,1-dioxido-3H-2,1-benzoxathiol-3-ylidene)bis[2,6-dibromo-3-methyl- Synonym
- m-Cresol, 4,4′-(3H-2,1-benzoxathiol-3-ylidene)bis[2,6-dibromo-, S,S-dioxide Synonym
- Bromocresol green Synonym
- Phenol, 4,4′-(3H-2,1-benzoxathiol-3-ylidene)bis[2,6-dibromo-3-methyl-, S,S-dioxide Synonym
- o-Toluenesulfonic acid, α,α-bis(3,5-dibromo-4-hydroxy-o-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[2,6-dibromo-3-methylphenol] Synonym
- BCG Synonym
- Tetrabromo-m-cresolphthalein sulfone Synonym
- 3′,3′′,5′,5′′-Tetrabromo-m-cresolsulfonephthalein Synonym
- Bromcresol green Synonym
- NSC 7817 Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 698.02 g/mol | CAS Common Chemistry |
| 698.0210000000002 g/mol | RDKit | |
| 698.021 g/mol | RDKit | |
| 698.014 g/mol | chempirical lib | |
| Wikipedia Url | https://en.wikipedia.org/wiki/Bromocresol_green | CAS Common Chemistry |
| Canonical SMILES | O=S1(=O)OC(C=2C=CC=CC21)(C3=CC(Br)=C(O)C(Br)=C3C)C4=CC(Br)=C(O)C(Br)=C4C | CAS Common Chemistry |
| InChI | InChI=1S/C21H14Br4O5S/c1-9-12(7-14(22)19(26)17(9)24)21(13-8-15(23)20(27)18(25)10(13)2)11-5-3-4-6-16(11)31(28,29)30-21/h3-8,26-27H,1-2H3 | CAS Common Chemistry |
| InChI Key | InChIKey=FRPHFZCDPYBUAU-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 218.5 °C | CAS Common Chemistry |
| Name | Bromocresol green | CAS Common Chemistry |
| Heavy Atom Count | 31 | 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 | 6.775440000000005 | RDKit |
| 6.7754 | RDKit | |
| 6.43 | chempirical lib | |
| Molar Refractivity | 131.0824 cm³/mol | RDKit |
| Ring Count | 4 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.1429 | RDKit |
| 0.14 | chempirical lib | |
| Exact Mass | 693.729542948 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
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200 ppm
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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 = 698.02 g/mol. Edit any field — others recompute live.
