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P-Phenylphosphonothioic Dichloride
CAS: 3497-00-5 | C6H5Cl2PS
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
3497-00-5
Molecular Formula:
C6H5Cl2PS
Molecular Mass:
211.05 g/mol
Names and Synonyms:
P-Phenylphosphonothioic Dichloride
Phosphonothioic dichloride, P-phenyl-
Phosphonothioic dichloride, phenyl-
P-Phenylphosphonothioic dichloride
Phenylthiophosphonyl dichloride
Phenylphosphonothioic dichloride
Phenylphosphonothioyl dichloride
Phenylthionophosphonic dichloride
Dichlorophenylphosphine sulfide
Phenylphosphonothioic chloride
Phenylthiophosphonic dichloride
Phenylphosphorus thiodichloride
Phenylphosphonothionodichloridic acid
NSC 62217
Identifiers:
SMILES:
S=P(Cl)(Cl)c1ccccc1
InChI:
InChI=1S/C6H5Cl2PS/c7-9(8,10)6-4-2-1-3-5-6/h1-5H
Key Properties
Boiling Point
95-110 °C @ Press: 2-3 Torr
CAS Common Chemistry
Melting Point
76-77 °C
CAS Common Chemistry
Density
1.40 g/cm³
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
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.
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 211.05 g/mol | CAS Common Chemistry |
| 211.05300000000003 g/mol | RDKit | |
| 209.92266314999998 g/mol | RDKit | |
| Density | 1.40 g/cm³ | CAS Common Chemistry |
| 1.4042 g/cm3 @ Temp: 20 °C | CAS Common Chemistry | |
| Boiling Point | 95-110 °C @ Press: 2-3 Torr | 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 |
| Molar Refractivity | 52.067000000000014 | RDKit |
