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Molecule
Leptophos
CAS: 21609-90-5 · C13H10BrCl2O2PS
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 21609-90-5
- Molecular Formula
- C13H10BrCl2O2PS
- Molecular Mass
- 412.07 g/mol
Identifiers
CAS Registry Number
21609-90-5
SMILES
COP(=S)(Oc1cc(Cl)c(Br)cc1Cl)c1ccccc1
InChI Key
CVRALZAYCYJELZ-UHFFFAOYSA-N
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
Names and Synonyms
- Leptophos Synonym
- Phosphonothioic acid, P-phenyl-, O-(4-bromo-2,5-dichlorophenyl) O-methyl ester Synonym
- Phosphonothioic acid, phenyl-, O-(4-bromo-2,5-dichlorophenyl) O-methyl ester Synonym
- O-(4-Bromo-2,5-dichlorophenyl) O-methyl phenylphosphonothioate Synonym
- VCS 506 Synonym
- Velsicol VCS 506 Synonym
- Velsicol 506 Synonym
- Phosvel Synonym
- K62-105 Synonym
- Leptophos Synonym
- Fosvel Synonym
- NK 711 Synonym
- Abar Synonym
- Oleophosvel Synonym
- MBCP Synonym
- (±)-Leptophos Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 412.07 g/mol | CAS Common Chemistry |
| 412.07200000000006 g/mol | RDKit | |
| 412.072 g/mol | RDKit | |
| 412.059 g/mol | chempirical lib | |
| Density | 1.53 g/cm³ | CAS Common Chemistry |
| 1.53 g/cm3 @ 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 |
| 5.4161 | RDKit | |
| 5.01 | chempirical lib | |
| Molar Refractivity | 92.16 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.0769 | RDKit |
| 0.08 | chempirical lib | |
| Exact Mass | 409.86995464999995 g/mol | RDKit |
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 = 412.07 g/mol; density = 1.530 g/mL. Edit any field — others recompute live.
