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Molecule
Bis(4-Methylphenyl)Phosphine Oxide
CAS: 2409-61-2 · C14H15OP
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 2409-61-2
- Molecular Formula
- C14H15OP
- Molecular Mass
- 230.25 g/mol
Identifiers
CAS Registry Number
2409-61-2
SMILES
Cc1ccc([PH](=O)c2ccc(C)cc2)cc1
InChI Key
GCUWBTGMXUIKOB-UHFFFAOYSA-N
InChI
InChI=1S/C14H15OP/c1-11-3-7-13(8-4-11)16(15)14-9-5-12(2)6-10-14/h3-10,16H,1-2H3
Names and Synonyms
- Bis(4-Methylphenyl)Phosphine Oxide Synonym
- Phosphine oxide, bis(4-methylphenyl)- Synonym
- Phosphine oxide, di-p-tolyl- Synonym
- Bis(4-methylphenyl)phosphine oxide Synonym
- Bis-p-tolylphosphine oxide Synonym
- Di-p-tolylphosphine oxide Synonym
- Di(4-methylphenyl)phosphinous acid Synonym
- Bis(4-tolyl)phosphine oxide Synonym
- Di(para-tolyl)phosphine oxide Synonym
- 1-Methyl-4-[(4-methylphenyl)-oxidophosphaniumyl]benzene Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 230.25 g/mol | CAS Common Chemistry |
| 230.24700000000004 g/mol | RDKit | |
| 230.247 g/mol | RDKit | |
| Canonical SMILES | O=P(C1=CC=C(C=C1)C)C2=CC=C(C=C2)C | CAS Common Chemistry |
| InChI | InChI=1S/C14H15OP/c1-11-3-7-13(8-4-11)16(15)14-9-5-12(2)6-10-14/h3-10,16H,1-2H3 | CAS Common Chemistry |
| InChI Key | InChIKey=GCUWBTGMXUIKOB-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 119-121 °C | CAS Common Chemistry |
| Name | Bis(4-methylphenyl)phosphine oxide | CAS Common Chemistry |
| Heavy Atom Count | 16 | RDKit |
| Hydrogen Bond Acceptors | 1 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 2 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 17.07 Ų | RDKit |
| LogP | 2.8139400000000006 | RDKit |
| 2.8139 | RDKit | |
| Molar Refractivity | 70.62750000000004 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.1429 | RDKit |
| 0.14 | chempirical lib | |
| Exact Mass | 230.08605172999998 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
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200 ppm
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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 = 230.25 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C14H15OP.
