Back to Search
Molecule
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
Identifiers
CAS Registry Number
1445-38-1
SMILES
CCOP(=O)(Nc1ccccc1)OCC
InChI Key
GESBKELMKMNZLZ-UHFFFAOYSA-N
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)
Names and Synonyms
- Phosphoramidic Acid, N-Phenyl-, Diethyl Ester Systematic Name
- Phosphoramidic acid, N-phenyl-, diethyl ester Synonym
- Phosphoramidic acid, phenyl-, diethyl ester Synonym
- Diethyl phosphoranilidate Synonym
- Diethyl N-phenylphosphoramidate Synonym
- NSC 16105 Synonym
- Diethyl phenylphosphoramidate Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 229.22 g/mol | CAS Common Chemistry |
| 229.216 g/mol | RDKit | |
| 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 |
| 3.2796 | RDKit | |
| Molar Refractivity | 60.92320000000004 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.4 | RDKit |
| Exact Mass | 229.08678000199998 g/mol | RDKit |
| Boiling Point | 65-66 °C @ 2.5 Torr | CAS Common Chemistry |
Spectral Data
NMR, IR, and Mass spectral data
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.
External Resources
Convert
Quick conversion
MW = 229.22 g/mol. Edit any field — others recompute live.
