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Molecule
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
Identifiers
CAS Registry Number
20074-79-7
SMILES
CCOP(=O)(Cc1ccc(N)cc1)OCC
InChI Key
ZVAYUUUQOCPZCZ-UHFFFAOYSA-N
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
Names and Synonyms
- Diethyl (4-Aminobenzyl)Phosphonate Common Name
- Phosphonic acid, P-[(4-aminophenyl)methyl]-, diethyl ester Synonym
- Phosphonic acid, (p-aminobenzyl)-, diethyl ester Synonym
- Phosphonic acid, [(4-aminophenyl)methyl]-, diethyl ester Synonym
- DABP Synonym
- Diethyl (4-aminobenzyl)phosphonate Synonym
- Diethyl (p-aminobenzyl)phosphonate Synonym
- NSC 84194 Synonym
- (4-Aminobenzyl)phosphonic acid diethyl ester Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 243.24 g/mol | CAS Common Chemistry |
| 243.243 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 |
| 3.0349 | RDKit | |
| Molar Refractivity | 65.41690000000004 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.4545 | RDKit |
| 0.45 | chempirical lib | |
| Exact Mass | 243.102430066 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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| Shift (ppm) | Multiplicity | Integration | Assignment |
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200 ppm
180
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| Shift (ppm) | DEPT | Assignment |
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Note: These NMR spectra are predicted computationally and may differ from experimental data. Predictions are based on chemical environment analysis.
External Resources
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MW = 243.24 g/mol. Edit any field — others recompute live.
