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Anilofos
CAS: 64249-01-0 | C13H19ClNO3PS2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
64249-01-0
Molecular Formula:
C13H19ClNO3PS2
Molecular Mass:
367.86 g/mol
Names and Synonyms:
Anilofos
Phosphorodithioic acid, S-[2-[(4-chlorophenyl)(1-methylethyl)amino]-2-oxoethyl] O,O-dimethyl ester
HOE 30374
HOE 574
Anilofos
Arozin
Aniloguard
Aniloguard 30EC
Shabailin
Identifiers:
SMILES:
COP(=S)(OC)SCC(=O)N(c1ccc(Cl)cc1)C(C)C
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
Key Properties
Melting Point
51 °C
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 | 367.86 g/mol | CAS Common Chemistry |
| 367.02324977800004 g/mol | RDKit | |
| 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 |
| Molar Refractivity | 94.83500000000004 | RDKit |
