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Pyrocatechol Violet
CAS: 115-41-3 | C19H14O7S
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
115-41-3
Molecular Formula:
C19H14O7S
Molecular Mass:
386.38 g/mol
Names and Synonyms:
Pyrocatechol Violet
1,2-Benzenediol, 4,4′-(1,1-dioxido-3H-2,1-benzoxathiol-3-ylidene)bis-
Pyrocatechol, 4,4′-(3H-2,1-benzoxathiol-3-ylidene)di-, S,S-dioxide
Pyrocatechol violet
1,2-Benzenediol, 4,4′-(3H-2,1-benzoxathiol-3-ylidene)bis-, S,S-dioxide
3H-2,1-Benzoxathiole, 1,2-benzenediol deriv.
4,4′-(1,1-Dioxido-3H-2,1-benzoxathiol-3-ylidene)bis[1,2-benzenediol]
3H-2,1-Benzoxathiole, 3,3-bis(3,4-dihydroxyphenyl)-, 1,1-dioxide
PKF
Catechol violet
Pyrocatechin sulfonephthalein
Pyrocatechol sulfonephthalein
Pyrocatechin violet
NSC 8805
3,3-Bis(3,4-dihydroxyphenyl)-3H-benzo[c][1,2]oxathiole 1,1-dioxide
Identifiers:
SMILES:
O=S1(=O)OC(c2ccc(O)c(O)c2)(c2ccc(O)c(O)c2)c2ccccc21
InChI:
InChI=1S/C19H14O7S/c20-14-7-5-11(9-16(14)22)19(12-6-8-15(21)17(23)10-12)13-3-1-2-4-18(13)27(24,25)26-19/h1-10,20-23H
Key Properties
Melting Point
211 °C (decomp)
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
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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 | 386.38 g/mol | CAS Common Chemistry |
| 386.3810000000001 g/mol | RDKit | |
| 386.04602378799996 g/mol | RDKit | |
| Canonical SMILES | O=S1(=O)OC(C2=CC=C(O)C(O)=C2)(C3=CC=C(O)C(O)=C3)C=4C=CC=CC41 | CAS Common Chemistry |
| InChI | InChI=1S/C19H14O7S/c20-14-7-5-11(9-16(14)22)19(12-6-8-15(21)17(23)10-12)13-3-1-2-4-18(13)27(24,25)26-19/h1-10,20-23H | CAS Common Chemistry |
| InChI Key | InChIKey=RRRCKIRSVQAAAS-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 211 °C (decomp) | CAS Common Chemistry |
| Name | Pyrocatechol violet | CAS Common Chemistry |
| Heavy Atom Count | 27 | RDKit |
| Hydrogen Bond Acceptors | 7 | RDKit |
| Hydrogen Bond Donors | 4 | RDKit |
| Rotatable Bonds | 2 | RDKit |
| Aromatic Ring Count | 3 | RDKit |
| Topological Polar Surface Area | 124.29000000000002 Ų | RDKit |
| LogP | 2.519800000000002 | RDKit |
| Molar Refractivity | 94.138 | RDKit |
