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Molecule
Bithionol
CAS: 97-18-7 · C12H6Cl4O2S
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 97-18-7
- Molecular Formula
- C12H6Cl4O2S
- Molecular Mass
- 356.06 g/mol
Identifiers
CAS Registry Number
97-18-7
SMILES
Oc1c(Cl)cc(Cl)cc1Sc1cc(Cl)cc(Cl)c1O
InChI Key
JFIOVJDNOJYLKP-UHFFFAOYSA-N
InChI
InChI=1S/C12H6Cl4O2S/c13-5-1-7(15)11(17)9(3-5)19-10-4-6(14)2-8(16)12(10)18/h1-4,17-18H
Names and Synonyms
- Bithionol Common Name
- Phenol, 2,2′-thiobis[4,6-dichloro- Synonym
- 2,2′-Thiobis[4,6-dichlorophenol] Synonym
- XL 7 Synonym
- CP 3438 Synonym
- Actamer Synonym
- Bidiphen Synonym
- Bithionol Synonym
- Bitin Synonym
- 2-Hydroxy-3,5-dichlorophenyl sulphide Synonym
- Lorothidol Synonym
- Lorothiodol Synonym
- Neopellis Synonym
- Vancide BL Synonym
- Bis(2-hydroxy-3,5-dichlorophenyl) sulfide Synonym
- 2,2′-Dihydroxy-3,3′,5,5′-tetrachlorodiphenyl sulfide Synonym
- Bithin Synonym
- Bitionol Synonym
- Bisoxyphen Synonym
- D 26 Synonym
- Nobacter Synonym
- TKhSD Synonym
- NSC 47129 Synonym
- NSC 9872 Synonym
- 2,2-Thiobis(4,6-dichlorophenol) Synonym
- 2,4-Dichloro-6-(3,5-dichloro-2-hydroxyphenyl)sulfanylphenol Synonym
- 2,4-Dichloro-6-[(3,5-dichloro-2-hydroxyphenyl)sulfanyl]phenol Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 356.06 g/mol | CAS Common Chemistry |
| 356.057 g/mol | RDKit | |
| 357.931 g/mol | chempirical lib | |
| Density | 1.73 g/cm³ | CAS Common Chemistry |
| 1.73 g/cm3 @ 25 °C | CAS Common Chemistry | |
| Canonical SMILES | ClC=1C=C(Cl)C(O)=C(SC=2C=C(Cl)C=C(Cl)C2O)C1 | CAS Common Chemistry |
| InChI | InChI=1S/C12H6Cl4O2S/c13-5-1-7(15)11(17)9(3-5)19-10-4-6(14)2-8(16)12(10)18/h1-4,17-18H | CAS Common Chemistry |
| InChI Key | InChIKey=JFIOVJDNOJYLKP-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 188 °C | CAS Common Chemistry |
| Name | Bithionol | CAS Common Chemistry |
| Heavy Atom Count | 19 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| Hydrogen Bond Donors | 2 | RDKit |
| Rotatable Bonds | 2 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 40.46 Ų | RDKit |
| LogP | 5.862600000000001 | RDKit |
| 5.8626 | RDKit | |
| Molar Refractivity | 80.37660000000001 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.0 | RDKit |
| Exact Mass | 353.88426115199997 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
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.
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MW = 356.06 g/mol; density = 1.730 g/mL. Edit any field — others recompute live.
