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Molecule
Fenticlor
CAS: 97-24-5 · C12H8Cl2O2S
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 97-24-5
- Molecular Formula
- C12H8Cl2O2S
- Molecular Mass
- 287.17 g/mol
Identifiers
CAS Registry Number
97-24-5
SMILES
Oc1ccc(Cl)cc1Sc1cc(Cl)ccc1O
InChI Key
ANUSOIHIIPAHJV-UHFFFAOYSA-N
InChI
InChI=1S/C12H8Cl2O2S/c13-7-1-3-9(15)11(5-7)17-12-6-8(14)2-4-10(12)16/h1-6,15-16H
Names and Synonyms
- Fenticlor Common Name
- Phenol, 2,2′-thiobis[4-chloro- Synonym
- 2,2′-Thiobis[4-chlorophenol] Synonym
- D 25 Synonym
- CR 305 Synonym
- Bis(2-hydroxy-5-chlorophenyl) sulfide Synonym
- Novex Synonym
- Fenticlor Synonym
- S 7 (antimycotic) Synonym
- 5,5′-Dichloro-2,2′-dihydroxydiphenyl sulfide Synonym
- Fentichlor Synonym
- Oksid Synonym
- 2,2′-Dihydroxy-5,5′-dichlorophenyl sulfide Synonym
- D 25-Antimykotikum Synonym
- S 7 Synonym
- Ovitrol Synonym
- HL 1050 Synonym
- Meflorin Synonym
- Ph 549 Synonym
- 2,2′-Dihydroxy-5,5′-dichlorodiphenyl sulfide Synonym
- NSC 4112 Synonym
- NSC 55636 Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 287.17 g/mol | CAS Common Chemistry |
| 287.16700000000003 g/mol | RDKit | |
| 287.167 g/mol | RDKit | |
| 289.047 g/mol | chempirical lib | |
| Canonical SMILES | ClC1=CC=C(O)C(SC2=CC(Cl)=CC=C2O)=C1 | CAS Common Chemistry |
| InChI | InChI=1S/C12H8Cl2O2S/c13-7-1-3-9(15)11(5-7)17-12-6-8(14)2-4-10(12)16/h1-6,15-16H | CAS Common Chemistry |
| InChI Key | InChIKey=ANUSOIHIIPAHJV-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 174 °C | CAS Common Chemistry |
| Name | Fenticlor | CAS Common Chemistry |
| Heavy Atom Count | 17 | 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 | 4.555800000000003 | RDKit |
| 4.5558 | RDKit | |
| Molar Refractivity | 70.35660000000001 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.0 | RDKit |
| Exact Mass | 285.96220585599997 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
9
8
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5
4
3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
140
120
100
80
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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.
External Resources
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MW = 287.17 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C12H8Cl2O2S.
