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Molecule
Lawesson'S Reagent
CAS: 19172-47-5 · C14H14O2P2S4
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 19172-47-5
- Molecular Formula
- C14H14O2P2S4
- Molecular Mass
- 404.48 g/mol
Identifiers
CAS Registry Number
19172-47-5
SMILES
COc1ccc(P2(=S)SP(=S)(c3ccc(OC)cc3)S2)cc1
InChI Key
CFHGBZLNZZVTAY-UHFFFAOYSA-N
InChI
InChI=1S/C14H14O2P2S4/c1-15-11-3-7-13(8-4-11)17(19)21-18(20,22-17)14-9-5-12(16-2)6-10-14/h3-10H,1-2H3
Names and Synonyms
- Lawesson'S Reagent Common Name
- 1,3,2,4-Dithiadiphosphetane, 2,4-bis(4-methoxyphenyl)-, 2,4-disulfide Synonym
- Phosphonotrithioic acid, (p-methoxyphenyl)-, bimol. cyclic anhydrosulfide Synonym
- p-Anisyldithiophosphonic anhydride Synonym
- 2,4-Bis(p-methoxyphenyl)-1,3,2,4-dithiadiphosphetane 2,4-disulfide Synonym
- Lawesson's reagent Synonym
- 2,4-Bis(4-methoxyphenyl)-1,3-dithia-2,4-diphosphetane 2,4-disulfide Synonym
- Reagents, Lawesson's Synonym
- 2,4-Di(p-methoxyphenyl)-1,3-dithiadiphosphetane disulfide Synonym
- NSC 150550 Synonym
- 2,4-Bis(4-methoxyphenyl)-2,4-dithioxo-1,3,2,4-dithiadiphosphetane Synonym
- 2,4-Bis(4-methoxyphenyl)-1,3,2,4-dithiadiphosphetane-2,4-disulfide Synonym
- Lawesson reagent Synonym
- 2,4-(4-Methoxyphenyl)-1,3,2,4-dithiadiphosphetane-2,4-disulfide Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 404.48 g/mol | CAS Common Chemistry |
| 404.4800000000001 g/mol | RDKit | |
| 404.452 g/mol | chempirical lib | |
| Wikipedia Url | https://en.wikipedia.org/wiki/Lawesson%27s_reagent | CAS Common Chemistry |
| Canonical SMILES | S=P1(SP(=S)(S1)C2=CC=C(OC)C=C2)C3=CC=C(OC)C=C3 | CAS Common Chemistry |
| InChI | InChI=1S/C14H14O2P2S4/c1-15-11-3-7-13(8-4-11)17(19)21-18(20,22-17)14-9-5-12(16-2)6-10-14/h3-10H,1-2H3 | CAS Common Chemistry |
| InChI Key | InChIKey=CFHGBZLNZZVTAY-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 229 °C | CAS Common Chemistry |
| Name | Lawesson's reagent | CAS Common Chemistry |
| Heavy Atom Count | 22 | RDKit |
| Hydrogen Bond Acceptors | 6 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 4 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 18.46 Ų | RDKit |
| LogP | 4.753600000000002 | RDKit |
| 4.7536 | RDKit | |
| Molar Refractivity | 109.00800000000001 cm³/mol | RDKit |
| Ring Count | 3 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.1429 | RDKit |
| 0.14 | chempirical lib | |
| Exact Mass | 403.93518694799997 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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| Shift (ppm) | Multiplicity | Integration | Assignment |
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200 ppm
180
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| Shift (ppm) | DEPT | Assignment |
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Note: These NMR spectra are predicted computationally and may differ from experimental data. Predictions are based on chemical environment analysis.
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MW = 404.48 g/mol. Edit any field — others recompute live.
