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Molecule
Naftalofos
CAS: 1491-41-4 · C16H16NO6P
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 1491-41-4
- Molecular Formula
- C16H16NO6P
- Molecular Mass
- 349.28 g/mol
Identifiers
CAS Registry Number
1491-41-4
SMILES
CCOP(=O)(OCC)ON1C(=O)c2cccc3cccc(c23)C1=O
InChI Key
QNSIFYWAPWSAIJ-UHFFFAOYSA-N
InChI
InChI=1S/C16H16NO6P/c1-3-21-24(20,22-4-2)23-17-15(18)12-9-5-7-11-8-6-10-13(14(11)12)16(17)19/h5-10H,3-4H2,1-2H3
Names and Synonyms
- Naftalofos Common Name
- Phosphoric acid, 1,3-dioxo-1H-benz[de]isoquinolin-2(3H)-yl diethyl ester Synonym
- Naphthalimide, N-hydroxy-, diethyl phosphate Synonym
- 1H-Benz[de]isoquinoline-1,3(2H)-dione, 2-[(diethoxyphosphinyl)oxy]- Synonym
- S 940 Synonym
- ENT 25567 Synonym
- O,O-Diethyl N-hydroxynaphthalimide phosphate Synonym
- N-Hydroxynaphthalimide diethyl phosphate Synonym
- Naftalofos Synonym
- Naphthalophos Synonym
- Rametin Synonym
- BAY 9002 Synonym
- Maretin Synonym
- Bayer 9002 Synonym
- 1,3-Dioxo-1H-benzo[de]isoquinolin-2(3H)-yl diethyl phosphate Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 349.28 g/mol | CAS Common Chemistry |
| 349.2790000000001 g/mol | RDKit | |
| 349.279 g/mol | RDKit | |
| Canonical SMILES | O=C1C=2C=CC=C3C=CC=C(C(=O)N1OP(=O)(OCC)OCC)C32 | CAS Common Chemistry |
| InChI | InChI=1S/C16H16NO6P/c1-3-21-24(20,22-4-2)23-17-15(18)12-9-5-7-11-8-6-10-13(14(11)12)16(17)19/h5-10H,3-4H2,1-2H3 | CAS Common Chemistry |
| InChI Key | InChIKey=QNSIFYWAPWSAIJ-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 177 °C | CAS Common Chemistry |
| Name | Naftalofos | CAS Common Chemistry |
| Heavy Atom Count | 24 | RDKit |
| Hydrogen Bond Acceptors | 6 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 6 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 82.14000000000001 Ų | RDKit |
| 82.14 Ų | RDKit | |
| LogP | 3.5485000000000024 | RDKit |
| 3.5485 | RDKit | |
| Molar Refractivity | 86.39150000000005 cm³/mol | RDKit |
| Ring Count | 3 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.25 | RDKit |
| Exact Mass | 349.071523862 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
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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.
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MW = 349.28 g/mol. Edit any field — others recompute live.
