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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
Names and Synonyms:
3-Methyl-1-Phenyl-2-Phospholene 1-Oxide
1H-Phosphole, 2,3-dihydro-4-methyl-1-phenyl-, 1-oxide
2-Phospholene, 3-methyl-1-phenyl-, 1-oxide
1-Oxo-1-phenyl-3-methyl-2-phospholene
1-Phenyl-3-methyl-2-phospholene 1-oxide
1-Oxo-3-methyl-1-phenyl-2-phospholene
3-Methyl-1-phenyl-2-phospholene 1-oxide
2,3-Dihydro-4-methyl-1-phenyl-1H-phosphole 1-oxide
NSC 107634
3-Methyl-1-phenyl-2-phospholen 1-oxide
Identifiers:
SMILES:
CC1=CP(=O)(c2ccccc2)CC1
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
Key Properties
Boiling Point
150 °C @ Press: 0.15 Torr
CAS Common Chemistry
Spectral Data
NMR, IR, and Mass spectral data
1H NMR
13C NMR
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.
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 192.20 g/mol | CAS Common Chemistry |
| 192.19799999999998 g/mol | RDKit | |
| 192.07040166599998 g/mol | RDKit | |
| Boiling Point | 150 °C @ Press: 0.15 Torr | CAS Common Chemistry |
| 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 |
| Molar Refractivity | 56.92350000000003 | RDKit |
