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Molecule
3-(4-Morpholinyl)Benzaldehyde
CAS: 446866-87-1 · C11H13NO2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 446866-87-1
- Molecular Formula
- C11H13NO2
- Molecular Mass
- 191.23 g/mol
Identifiers
CAS Registry Number
446866-87-1
SMILES
O=Cc1cccc(N2CCOCC2)c1
InChI Key
LQORKFSMUOSSQM-UHFFFAOYSA-N
InChI
InChI=1S/C11H13NO2/c13-9-10-2-1-3-11(8-10)12-4-6-14-7-5-12/h1-3,8-9H,4-7H2
Names and Synonyms
- 3-(4-Morpholinyl)Benzaldehyde Systematic Name
- Benzaldehyde, 3-(4-morpholinyl)- Synonym
- 3-(4-Morpholinyl)benzaldehyde Synonym
- 3-(Morpholin-4-yl)benzaldehyde Synonym
- 3-Morpholinobenzaldehyde Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 191.23 g/mol | CAS Common Chemistry |
| 191.22999999999996 g/mol | RDKit | |
| Canonical SMILES | O=CC1=CC=CC(=C1)N2CCOCC2 | CAS Common Chemistry |
| InChI | InChI=1S/C11H13NO2/c13-9-10-2-1-3-11(8-10)12-4-6-14-7-5-12/h1-3,8-9H,4-7H2 | CAS Common Chemistry |
| InChI Key | InChIKey=LQORKFSMUOSSQM-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 3-(4-Morpholinyl)benzaldehyde | CAS Common Chemistry |
| Heavy Atom Count | 14 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 2 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 29.540000000000003 Ų | RDKit |
| 29.54 Ų | RDKit | |
| 29.31 Ų | chempirical lib | |
| LogP | 1.3357 | RDKit |
| Molar Refractivity | 54.86150000000003 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.3636 | RDKit |
| 0.36 | chempirical lib | |
| Exact Mass | 191.094628656 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
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140
120
100
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60
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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 = 191.23 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C11H13NO2.
