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Molecule
Diethyl Phenylphosphonite
CAS: 1638-86-4 · C10H15O2P
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 1638-86-4
- Molecular Formula
- C10H15O2P
- Molecular Mass
- 198.20 g/mol
Identifiers
CAS Registry Number
1638-86-4
SMILES
CCOP(OCC)c1ccccc1
InChI Key
RVDJLKVICMLVJQ-UHFFFAOYSA-N
InChI
InChI=1S/C10H15O2P/c1-3-11-13(12-4-2)10-8-6-5-7-9-10/h5-9H,3-4H2,1-2H3
Names and Synonyms
- Diethyl Phenylphosphonite Synonym
- Phosphonous acid, P-phenyl-, diethyl ester Synonym
- Phosphonous acid, phenyl-, diethyl ester Synonym
- Diethyl phenylphosphonite Synonym
- Diethoxyphenylphosphine Synonym
- Diethyl benzenephosphonite Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 198.20 g/mol | CAS Common Chemistry |
| 198.20200000000003 g/mol | RDKit | |
| 198.202 g/mol | RDKit | |
| Density | 1.04 g/cm³ | CAS Common Chemistry |
| 1.0405 g/cm3 @ 00 °C | CAS Common Chemistry | |
| Canonical SMILES | O(P(OCC)C=1C=CC=CC1)CC | CAS Common Chemistry |
| InChI | InChI=1S/C10H15O2P/c1-3-11-13(12-4-2)10-8-6-5-7-9-10/h5-9H,3-4H2,1-2H3 | CAS Common Chemistry |
| InChI Key | InChIKey=RVDJLKVICMLVJQ-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | Diethyl phenylphosphonite | CAS Common Chemistry |
| Heavy Atom Count | 13 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 5 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 18.46 Ų | RDKit |
| LogP | 2.6968000000000005 | RDKit |
| 2.6968 | RDKit | |
| 2.67 | chempirical lib | |
| Molar Refractivity | 56.24800000000004 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.4 | RDKit |
| Exact Mass | 198.08096635 g/mol | RDKit |
| Boiling Point | 110-111 °C @ 10-13 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
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MW = 198.20 g/mol; density = 1.040 g/mL. Edit any field — others recompute live.
