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Molecule
Anilofos
CAS: 64249-01-0 · C13H19ClNO3PS2
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 64249-01-0
- Molecular Formula
- C13H19ClNO3PS2
- Molecular Mass
- 367.86 g/mol
Identifiers
CAS Registry Number
64249-01-0
SMILES
COP(=S)(OC)SCC(=O)N(c1ccc(Cl)cc1)C(C)C
InChI Key
NXQDBZGWYSEGFL-UHFFFAOYSA-N
InChI
InChI=1S/C13H19ClNO3PS2/c1-10(2)15(12-7-5-11(14)6-8-12)13(16)9-21-19(20,17-3)18-4/h5-8,10H,9H2,1-4H3
Names and Synonyms
- Anilofos Common Name
- Phosphorodithioic acid, S-[2-[(4-chlorophenyl)(1-methylethyl)amino]-2-oxoethyl] O,O-dimethyl ester Synonym
- HOE 30374 Synonym
- HOE 574 Synonym
- Anilofos Synonym
- Arozin Synonym
- Aniloguard Synonym
- Aniloguard 30EC Synonym
- Shabailin Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 367.86 g/mol | CAS Common Chemistry |
| 367.843 g/mol | chempirical lib | |
| Canonical SMILES | O=C(N(C1=CC=C(Cl)C=C1)C(C)C)CSP(=S)(OC)OC | CAS Common Chemistry |
| InChI | InChI=1S/C13H19ClNO3PS2/c1-10(2)15(12-7-5-11(14)6-8-12)13(16)9-21-19(20,17-3)18-4/h5-8,10H,9H2,1-4H3 | CAS Common Chemistry |
| InChI Key | InChIKey=NXQDBZGWYSEGFL-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 51 °C | CAS Common Chemistry |
| Name | Anilofos | CAS Common Chemistry |
| Heavy Atom Count | 21 | RDKit |
| Hydrogen Bond Acceptors | 5 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 7 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 38.77 Ų | RDKit |
| LogP | 4.331900000000004 | RDKit |
| 4.3319 | RDKit | |
| 4.66 | chempirical lib | |
| Molar Refractivity | 94.83500000000004 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.4615 | RDKit |
| 0.46 | chempirical lib | |
| Exact Mass | 367.02324977800004 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 = 367.86 g/mol. Edit any field — others recompute live.
