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Molecule
4-Morpholinobenzaldehyde
CAS: 1204-86-0 · C11H13NO2
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 1204-86-0
- Molecular Formula
- C11H13NO2
- Molecular Mass
- 191.23 g/mol
Identifiers
CAS Registry Number
1204-86-0
SMILES
O=Cc1ccc(N2CCOCC2)cc1
InChI Key
FOAQOAXQMISINY-UHFFFAOYSA-N
InChI
InChI=1S/C11H13NO2/c13-9-10-1-3-11(4-2-10)12-5-7-14-8-6-12/h1-4,9H,5-8H2
Names and Synonyms
- 4-Morpholinobenzaldehyde Synonym
- Benzaldehyde, 4-(4-morpholinyl)- Synonym
- Benzaldehyde, p-morpholino- Synonym
- 4-(4-Morpholinyl)benzaldehyde Synonym
- 4-Morpholinobenzaldehyde Synonym
- p-Morpholinobenzaldehyde Synonym
- N-(4-Formylphenyl)morpholine Synonym
- NSC 156543 Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 191.23 g/mol | CAS Common Chemistry |
| Canonical SMILES | O=CC1=CC=C(C=C1)N2CCOCC2 | CAS Common Chemistry |
| InChI | InChI=1S/C11H13NO2/c13-9-10-1-3-11(4-2-10)12-5-7-14-8-6-12/h1-4,9H,5-8H2 | CAS Common Chemistry |
| InChI Key | InChIKey=FOAQOAXQMISINY-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 63 °C | CAS Common Chemistry |
| Name | 4-Morpholinobenzaldehyde | 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 | 54.861500000000035 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
9
8
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4
3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
140
120
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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 = 191.23 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C11H13NO2.
