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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
Names and Synonyms:
Naftalofos
Phosphoric acid, 1,3-dioxo-1H-benz[de]isoquinolin-2(3H)-yl diethyl ester
Naphthalimide, N-hydroxy-, diethyl phosphate
1H-Benz[de]isoquinoline-1,3(2H)-dione, 2-[(diethoxyphosphinyl)oxy]-
S 940
ENT 25567
O,O-Diethyl N-hydroxynaphthalimide phosphate
N-Hydroxynaphthalimide diethyl phosphate
Naftalofos
Naphthalophos
Rametin
BAY 9002
Maretin
Bayer 9002
1,3-Dioxo-1H-benzo[de]isoquinolin-2(3H)-yl diethyl phosphate
Identifiers:
SMILES:
CCOP(=O)(OCC)ON1C(=O)c2cccc3cccc(c23)C1=O
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
Key Properties
Melting Point
177 °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 | 349.28 g/mol | CAS Common Chemistry |
| 349.2790000000001 g/mol | RDKit | |
| 349.071523862 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 |
| LogP | 3.5485000000000024 | RDKit |
| Molar Refractivity | 86.39150000000005 | RDKit |
