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Molecule
P-Phenylphosphonothioic Dichloride
CAS: 3497-00-5 · C6H5Cl2PS
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 3497-00-5
- Molecular Formula
- C6H5Cl2PS
- Molecular Mass
- 211.05 g/mol
Identifiers
CAS Registry Number
3497-00-5
SMILES
S=P(Cl)(Cl)c1ccccc1
InChI Key
SXIWNIQDOJKDGB-UHFFFAOYSA-N
InChI
InChI=1S/C6H5Cl2PS/c7-9(8,10)6-4-2-1-3-5-6/h1-5H
Names and Synonyms
- P-Phenylphosphonothioic Dichloride Synonym
- Phosphonothioic dichloride, P-phenyl- Synonym
- Phosphonothioic dichloride, phenyl- Synonym
- P-Phenylphosphonothioic dichloride Synonym
- Phenylthiophosphonyl dichloride Synonym
- Phenylphosphonothioic dichloride Synonym
- Phenylphosphonothioyl dichloride Synonym
- Phenylthionophosphonic dichloride Synonym
- Dichlorophenylphosphine sulfide Synonym
- Phenylphosphonothioic chloride Synonym
- Phenylthiophosphonic dichloride Synonym
- Phenylphosphorus thiodichloride Synonym
- Phenylphosphonothionodichloridic acid Synonym
- NSC 62217 Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 211.05 g/mol | CAS Common Chemistry |
| 211.05300000000003 g/mol | RDKit | |
| 211.053 g/mol | RDKit | |
| 211.04 g/mol | chempirical lib | |
| Density | 1.40 g/cm³ | CAS Common Chemistry |
| 1.4042 g/cm3 @ 20 °C | CAS Common Chemistry | |
| Canonical SMILES | S=P(Cl)(Cl)C=1C=CC=CC1 | CAS Common Chemistry |
| InChI | InChI=1S/C6H5Cl2PS/c7-9(8,10)6-4-2-1-3-5-6/h1-5H | CAS Common Chemistry |
| InChI Key | InChIKey=SXIWNIQDOJKDGB-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 76-77 °C | CAS Common Chemistry |
| Name | P-Phenylphosphonothioic dichloride | CAS Common Chemistry |
| Heavy Atom Count | 10 | RDKit |
| Hydrogen Bond Acceptors | 1 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 1 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 0.0 Ų | RDKit |
| LogP | 3.099000000000001 | RDKit |
| 3.099 | RDKit | |
| Molar Refractivity | 52.067000000000014 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.0 | RDKit |
| Exact Mass | 209.92266314999998 g/mol | RDKit |
| Boiling Point | 95-110 °C @ 2-3 Torr | CAS Common Chemistry |
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.
External Resources
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MW = 211.05 g/mol; density = 1.400 g/mL. Edit any field — others recompute live.
