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Bromopyrogallol Red
CAS: 16574-43-9 | C19H10Br2O8S
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
16574-43-9
Molecular Formula:
C19H10Br2O8S
Molecular Mass:
558.16 g/mol
Names and Synonyms:
Bromopyrogallol Red
Spiro[3H-2,1-benzoxathiole-3,9′-[9H]xanthene]-3′,4′,5′,6′-tetrol, 2′,7′-dibromo-, 1,1-dioxide
Bromopyrogallol red
Spiro[3H-2,1-benzoxathiole-3,9′-xanthene]-3′,4′,5′,6′-tetrol, 2′,7′-dibromo-, 1,1-dioxide
Pyrogallol bromine red
Brompyrogallol Red
NSC 315537
2′,7′-Dibromo-3′,4′,5′,6′-tetrahydroxyspiro[benzo[c][1,2]oxathiole-3,9′-xanthene] 1,1-dioxide
Identifiers:
SMILES:
O=S1(=O)OC2(c3ccccc31)c1cc(Br)c(O)c(O)c1Oc1c2cc(Br)c(O)c1O
InChI:
InChI=1S/C19H10Br2O8S/c20-10-5-8-17(15(24)13(10)22)28-18-9(6-11(21)14(23)16(18)25)19(8)7-3-1-2-4-12(7)30(26,27)29-19/h1-6,22-25H
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 | 558.16 g/mol | CAS Common Chemistry |
| 558.1560000000003 g/mol | RDKit | |
| 555.84631248 g/mol | RDKit | |
| Wikipedia Url | https://en.wikipedia.org/wiki/Bromopyrogallol_red | CAS Common Chemistry |
| Canonical SMILES | O=S1(=O)OC2(C=3C=CC=CC31)C4=CC(Br)=C(O)C(O)=C4OC5=C(O)C(O)=C(Br)C=C52 | CAS Common Chemistry |
| InChI | InChI=1S/C19H10Br2O8S/c20-10-5-8-17(15(24)13(10)22)28-18-9(6-11(21)14(23)16(18)25)19(8)7-3-1-2-4-12(7)30(26,27)29-19/h1-6,22-25H | CAS Common Chemistry |
| InChI Key | InChIKey=QFXYYBXMARTXHI-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | Bromopyrogallol red | CAS Common Chemistry |
| Heavy Atom Count | 30 | RDKit |
| Hydrogen Bond Acceptors | 8 | RDKit |
| Hydrogen Bond Donors | 4 | RDKit |
| Rotatable Bonds | 0 | RDKit |
| Aromatic Ring Count | 3 | RDKit |
| Topological Polar Surface Area | 133.52 Ų | RDKit |
| LogP | 4.150500000000004 | RDKit |
| Molar Refractivity | 109.612 | RDKit |
