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Molecule
Chlorbenside
CAS: 103-17-3 · C13H10Cl2S
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 103-17-3
- Molecular Formula
- C13H10Cl2S
- Molecular Mass
- 269.20 g/mol
Identifiers
CAS Registry Number
103-17-3
SMILES
Clc1ccc(CSc2ccc(Cl)cc2)cc1
InChI Key
ZHLKXBJTJHRTTE-UHFFFAOYSA-N
InChI
InChI=1S/C13H10Cl2S/c14-11-3-1-10(2-4-11)9-16-13-7-5-12(15)6-8-13/h1-8H,9H2
Names and Synonyms
- Chlorbenside Synonym
- Benzene, 1-chloro-4-[[(4-chlorophenyl)methyl]thio]- Synonym
- Sulfide, p-chlorobenzyl p-chlorophenyl Synonym
- 1-Chloro-4-[[(4-chlorophenyl)methyl]thio]benzene Synonym
- Chlorbenside Synonym
- p-Chlorobenzyl p-chlorophenyl sulfide Synonym
- p-Chlorobenzyl p-chlorophenyl sulphide Synonym
- 4-Chlorobenzyl 4-chlorophenyl sulphide Synonym
- Chlorparacide Synonym
- Chlorsulphacide Synonym
- Mitox Synonym
- Chlorbensid Synonym
- Chloracide Synonym
- CP 20 Synonym
- 4-Chlorobenzyl 4-chlorophenyl sulfide Synonym
- NSC 33078 Synonym
- 1-Chloro-4-[(4-chlorophenyl)sulfanylmethyl]benzene Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 269.20 g/mol | CAS Common Chemistry |
| 269.196 g/mol | RDKit | |
| 271.076 g/mol | chempirical lib | |
| Density | 1.42 g/cm³ | CAS Common Chemistry |
| 1.4210 g/cm3 @ 25 °C | CAS Common Chemistry | |
| Wikipedia Url | https://en.wikipedia.org/wiki/Chlorbenside | CAS Common Chemistry |
| Boiling Point | 83-84 °C @ Press: 2.4 x 10-3 Torr | CAS Common Chemistry |
| Canonical SMILES | ClC1=CC=C(SCC2=CC=C(Cl)C=C2)C=C1 | CAS Common Chemistry |
| InChI | InChI=1S/C13H10Cl2S/c14-11-3-1-10(2-4-11)9-16-13-7-5-12(15)6-8-13/h1-8H,9H2 | CAS Common Chemistry |
| InChI Key | InChIKey=ZHLKXBJTJHRTTE-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 75-76 °C | CAS Common Chemistry |
| Name | Chlorbenside | CAS Common Chemistry |
| Heavy Atom Count | 16 | RDKit |
| Hydrogen Bond Acceptors | 1 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 3 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 0.0 Ų | RDKit |
| LogP | 5.285700000000003 | RDKit |
| 5.2857 | RDKit | |
| Molar Refractivity | 72.46500000000003 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.0769 | RDKit |
| Exact Mass | 267.98802668 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
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.
External Resources
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MW = 269.20 g/mol; density = 1.420 g/mL. Edit any field — others recompute live.
