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Phosphoramidic Acid, N-Phenyl-, Diethyl Ester
CAS: 1445-38-1 | C10H16NO3P
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
1445-38-1
Molecular Formula:
C10H16NO3P
Molecular Mass:
229.22 g/mol
Names and Synonyms:
Phosphoramidic Acid, N-Phenyl-, Diethyl Ester
Phosphoramidic acid, N-phenyl-, diethyl ester
Phosphoramidic acid, phenyl-, diethyl ester
Diethyl phosphoranilidate
Diethyl N-phenylphosphoramidate
NSC 16105
Diethyl phenylphosphoramidate
Identifiers:
SMILES:
CCOP(=O)(Nc1ccccc1)OCC
InChI:
InChI=1S/C10H16NO3P/c1-3-13-15(12,14-4-2)11-10-8-6-5-7-9-10/h5-9H,3-4H2,1-2H3,(H,11,12)
Key Properties
Boiling Point
65-66 °C @ Press: 2.5 Torr
CAS Common Chemistry
Melting Point
96.5 °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 | 229.22 g/mol | CAS Common Chemistry |
| 229.216 g/mol | RDKit | |
| 229.08678000199998 g/mol | RDKit | |
| Boiling Point | 65-66 °C @ Press: 2.5 Torr | CAS Common Chemistry |
| Canonical SMILES | O=P(OCC)(OCC)NC=1C=CC=CC1 | CAS Common Chemistry |
| InChI | InChI=1S/C10H16NO3P/c1-3-13-15(12,14-4-2)11-10-8-6-5-7-9-10/h5-9H,3-4H2,1-2H3,(H,11,12) | CAS Common Chemistry |
| InChI Key | InChIKey=GESBKELMKMNZLZ-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 96.5 °C | CAS Common Chemistry |
| Name | Phosphoramidic acid, N-phenyl-, diethyl ester | CAS Common Chemistry |
| Heavy Atom Count | 15 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 6 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 47.56 Ų | RDKit |
| LogP | 3.279600000000002 | RDKit |
| Molar Refractivity | 60.92320000000004 | RDKit |
