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Molecule
Dimethyl Phenylphosphonite
CAS: 2946-61-4 · C8H11O2P
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 2946-61-4
- Molecular Formula
- C8H11O2P
- Molecular Mass
- 170.15 g/mol
Identifiers
CAS Registry Number
2946-61-4
SMILES
COP(OC)c1ccccc1
InChI Key
LMZLQYYLELWCCW-UHFFFAOYSA-N
InChI
InChI=1S/C8H11O2P/c1-9-11(10-2)8-6-4-3-5-7-8/h3-7H,1-2H3
Names and Synonyms
- Dimethyl Phenylphosphonite Synonym
- Phosphonous acid, P-phenyl-, dimethyl ester Synonym
- Phosphonous acid, phenyl-, dimethyl ester Synonym
- Dimethyl phenylphosphonite Synonym
- Dimethoxyphenylphosphine Synonym
- Phenyldimethoxyphosphine Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 170.15 g/mol | CAS Common Chemistry |
| 170.148 g/mol | RDKit | |
| Density | 1.10 g/cm³ | CAS Common Chemistry |
| 1.1022 g/cm3 @ 0 °C | CAS Common Chemistry | |
| Canonical SMILES | O(P(OC)C=1C=CC=CC1)C | CAS Common Chemistry |
| InChI | InChI=1S/C8H11O2P/c1-9-11(10-2)8-6-4-3-5-7-8/h3-7H,1-2H3 | CAS Common Chemistry |
| InChI Key | InChIKey=LMZLQYYLELWCCW-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | Dimethyl phenylphosphonite | CAS Common Chemistry |
| Heavy Atom Count | 11 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 3 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 18.46 Ų | RDKit |
| LogP | 1.9165999999999999 | RDKit |
| 1.9166 | RDKit | |
| 1.89 | chempirical lib | |
| Molar Refractivity | 47.01400000000003 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.25 | RDKit |
| Exact Mass | 170.049666222 g/mol | RDKit |
| Boiling Point | 101-102 °C @ 16 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 = 170.15 g/mol; density = 1.100 g/mL. Edit any field — others recompute live.
