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Diethyl (4-Aminobenzyl)Phosphonate
CAS: 20074-79-7 | C11H18NO3P
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
20074-79-7
Molecular Formula:
C11H18NO3P
Molecular Mass:
243.24 g/mol
Names and Synonyms:
Diethyl (4-Aminobenzyl)Phosphonate
Phosphonic acid, P-[(4-aminophenyl)methyl]-, diethyl ester
Phosphonic acid, (p-aminobenzyl)-, diethyl ester
Phosphonic acid, [(4-aminophenyl)methyl]-, diethyl ester
DABP
Diethyl (4-aminobenzyl)phosphonate
Diethyl (p-aminobenzyl)phosphonate
NSC 84194
(4-Aminobenzyl)phosphonic acid diethyl ester
Identifiers:
SMILES:
CCOP(=O)(Cc1ccc(N)cc1)OCC
InChI:
InChI=1S/C11H18NO3P/c1-3-14-16(13,15-4-2)9-10-5-7-11(12)8-6-10/h5-8H,3-4,9,12H2,1-2H3
Key Properties
Melting Point
93-95 °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 | 243.24 g/mol | CAS Common Chemistry |
| 243.243 g/mol | RDKit | |
| 243.102430066 g/mol | RDKit | |
| Canonical SMILES | O=P(OCC)(OCC)CC1=CC=C(N)C=C1 | CAS Common Chemistry |
| InChI | InChI=1S/C11H18NO3P/c1-3-14-16(13,15-4-2)9-10-5-7-11(12)8-6-10/h5-8H,3-4,9,12H2,1-2H3 | CAS Common Chemistry |
| InChI Key | InChIKey=ZVAYUUUQOCPZCZ-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 93-95 °C | CAS Common Chemistry |
| Name | Diethyl (4-aminobenzyl)phosphonate | CAS Common Chemistry |
| Heavy Atom Count | 16 | RDKit |
| Hydrogen Bond Acceptors | 4 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 6 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 61.55 Ų | RDKit |
| LogP | 3.0349000000000013 | RDKit |
| Molar Refractivity | 65.41690000000004 | RDKit |
