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Molecule
3-Methyl-1-Phenyl-2-Phospholene 1-Oxide
CAS: 707-61-9 · C11H13OP
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 707-61-9
- Molecular Formula
- C11H13OP
- Molecular Mass
- 192.20 g/mol
Identifiers
CAS Registry Number
707-61-9
SMILES
CC1=CP(=O)(c2ccccc2)CC1
InChI Key
YMKWWHFRGALXLE-UHFFFAOYSA-N
InChI
InChI=1S/C11H13OP/c1-10-7-8-13(12,9-10)11-5-3-2-4-6-11/h2-6,9H,7-8H2,1H3
Names and Synonyms
- 3-Methyl-1-Phenyl-2-Phospholene 1-Oxide Systematic Name
- 1H-Phosphole, 2,3-dihydro-4-methyl-1-phenyl-, 1-oxide Synonym
- 2-Phospholene, 3-methyl-1-phenyl-, 1-oxide Synonym
- 1-Oxo-1-phenyl-3-methyl-2-phospholene Synonym
- 1-Phenyl-3-methyl-2-phospholene 1-oxide Synonym
- 1-Oxo-3-methyl-1-phenyl-2-phospholene Synonym
- 3-Methyl-1-phenyl-2-phospholene 1-oxide Synonym
- 2,3-Dihydro-4-methyl-1-phenyl-1H-phosphole 1-oxide Synonym
- NSC 107634 Synonym
- 3-Methyl-1-phenyl-2-phospholen 1-oxide Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 192.20 g/mol | CAS Common Chemistry |
| 192.19799999999998 g/mol | RDKit | |
| 192.198 g/mol | RDKit | |
| Canonical SMILES | O=P1(C=C(C)CC1)C=2C=CC=CC2 | CAS Common Chemistry |
| InChI | InChI=1S/C11H13OP/c1-10-7-8-13(12,9-10)11-5-3-2-4-6-11/h2-6,9H,7-8H2,1H3 | CAS Common Chemistry |
| InChI Key | InChIKey=YMKWWHFRGALXLE-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 3-Methyl-1-phenyl-2-phospholene 1-oxide | CAS Common Chemistry |
| Heavy Atom Count | 13 | RDKit |
| Hydrogen Bond Acceptors | 1 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 1 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 17.07 Ų | RDKit |
| LogP | 2.982500000000001 | RDKit |
| 2.9825 | RDKit | |
| 2.74 | chempirical lib | |
| Molar Refractivity | 56.92350000000003 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.2727 | RDKit |
| 0.27 | chempirical lib | |
| Exact Mass | 192.07040166599998 g/mol | RDKit |
| Boiling Point | 150 °C @ 0.15 Torr | CAS Common Chemistry |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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1
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| Shift (ppm) | Multiplicity | Integration | Assignment |
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200 ppm
180
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20
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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 = 192.20 g/mol. Edit any field — others recompute live.
