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Leptophos
CAS: 21609-90-5 | C13H10BrCl2O2PS
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
21609-90-5
Molecular Formula:
C13H10BrCl2O2PS
Molecular Mass:
412.07 g/mol
Names and Synonyms:
Leptophos
Phosphonothioic acid, P-phenyl-, O-(4-bromo-2,5-dichlorophenyl) O-methyl ester
Phosphonothioic acid, phenyl-, O-(4-bromo-2,5-dichlorophenyl) O-methyl ester
O-(4-Bromo-2,5-dichlorophenyl) O-methyl phenylphosphonothioate
VCS 506
Velsicol VCS 506
Velsicol 506
Phosvel
K62-105
Leptophos
Fosvel
NK 711
Abar
Oleophosvel
MBCP
(±)-Leptophos
Identifiers:
SMILES:
COP(=S)(Oc1cc(Cl)c(Br)cc1Cl)c1ccccc1
InChI:
InChI=1S/C13H10BrCl2O2PS/c1-17-19(20,9-5-3-2-4-6-9)18-13-8-11(15)10(14)7-12(13)16/h2-8H,1H3
Key Properties
Melting Point
70.2-70.6 °C
CAS Common Chemistry
Density
1.53 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 | 412.07 g/mol | CAS Common Chemistry |
| 412.07200000000006 g/mol | RDKit | |
| 409.86995464999995 g/mol | RDKit | |
| Density | 1.53 g/cm³ | CAS Common Chemistry |
| 1.53 g/cm3 @ Temp: 25 °C | CAS Common Chemistry | |
| Wikipedia Url | https://en.wikipedia.org/wiki/Leptophos | CAS Common Chemistry |
| Canonical SMILES | S=P(OC=1C=C(Cl)C(Br)=CC1Cl)(OC)C=2C=CC=CC2 | CAS Common Chemistry |
| InChI | InChI=1S/C13H10BrCl2O2PS/c1-17-19(20,9-5-3-2-4-6-9)18-13-8-11(15)10(14)7-12(13)16/h2-8H,1H3 | CAS Common Chemistry |
| InChI Key | InChIKey=CVRALZAYCYJELZ-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 70.2-70.6 °C | CAS Common Chemistry |
| Name | Leptophos | CAS Common Chemistry |
| Heavy Atom Count | 20 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 4 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 18.46 Ų | RDKit |
| LogP | 5.416100000000004 | RDKit |
| Molar Refractivity | 92.16 | RDKit |
