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Molecule
Methyldiphenylphosphine
CAS: 1486-28-8 · C13H13P
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 1486-28-8
- Molecular Formula
- C13H13P
- Molecular Mass
- 200.22 g/mol
Identifiers
CAS Registry Number
1486-28-8
SMILES
CP(c1ccccc1)c1ccccc1
InChI Key
UJNZOIKQAUQOCN-UHFFFAOYSA-N
InChI
InChI=1S/C13H13P/c1-14(12-8-4-2-5-9-12)13-10-6-3-7-11-13/h2-11H,1H3
Names and Synonyms
- Methyldiphenylphosphine Common Name
- Phosphine, methyldiphenyl- Synonym
- Methyldiphenylphosphine Synonym
- Diphenylmethylphosphine Synonym
- Diphenylphosphinomethane Synonym
- NSC 158476 Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 200.22 g/mol | CAS Common Chemistry |
| 200.22099999999998 g/mol | RDKit | |
| 200.221 g/mol | RDKit | |
| Density | 1.08 g/cm³ | CAS Common Chemistry |
| 1.0779 g/cm3 @ 20 °C | CAS Common Chemistry | |
| Wikipedia Url | https://en.wikipedia.org/wiki/Methyldiphenylphosphine | CAS Common Chemistry |
| Canonical SMILES | C=1C=CC(=CC1)P(C=2C=CC=CC2)C | CAS Common Chemistry |
| InChI | InChI=1S/C13H13P/c1-14(12-8-4-2-5-9-12)13-10-6-3-7-11-13/h2-11H,1H3 | CAS Common Chemistry |
| InChI Key | InChIKey=UJNZOIKQAUQOCN-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 117-118 °C | CAS Common Chemistry |
| Name | Methyldiphenylphosphine | CAS Common Chemistry |
| Heavy Atom Count | 14 | RDKit |
| Hydrogen Bond Acceptors | 0 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 2 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 0.0 Ų | RDKit |
| LogP | 2.749100000000001 | RDKit |
| 2.7491 | RDKit | |
| Molar Refractivity | 64.99600000000004 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.0769 | RDKit |
| 0.08 | chempirical lib | |
| Exact Mass | 200.075487046 g/mol | RDKit |
| Boiling Point | 284 °C @ 760 Torr | CAS Common Chemistry |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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8
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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 = 200.22 g/mol; density = 1.080 g/mL. Edit any field — others recompute live.
