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4-Quinolinecarboxaldehyde
CAS: 4363-93-3 | C10H7NO
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
4363-93-3
Molecular Formula:
C10H7NO
Molecular Mass:
157.17 g/mol
Names and Synonyms:
4-Quinolinecarboxaldehyde
4-Quinolinecarboxaldehyde
Cinchoninaldehyde
4-Formylquinoline
Quinoline-4-carbaldehyde
NSC 1213
4-Quinolinyl aldehyde
Identifiers:
SMILES:
O=Cc1ccnc2ccccc12
InChI:
InChI=1S/C10H7NO/c12-7-8-5-6-11-10-4-2-1-3-9(8)10/h1-7H
Key Properties
Boiling Point
122-123 °C
CAS Common Chemistry
Melting Point
51 °C
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 | 157.17 g/mol | CAS Common Chemistry |
| 157.172 g/mol | RDKit | |
| 157.052763844 g/mol | RDKit | |
| Boiling Point | 122-123 °C | CAS Common Chemistry |
| Canonical SMILES | O=CC=1C=CN=C2C=CC=CC21 | CAS Common Chemistry |
| InChI | InChI=1S/C10H7NO/c12-7-8-5-6-11-10-4-2-1-3-9(8)10/h1-7H | CAS Common Chemistry |
| InChI Key | InChIKey=MGCGJBXTNWUHQE-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 51 °C | CAS Common Chemistry |
| Name | 4-Quinolinecarboxaldehyde | CAS Common Chemistry |
| Heavy Atom Count | 12 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 1 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 29.96 Ų | RDKit |
| LogP | 2.0473 | RDKit |
| Molar Refractivity | 47.13050000000001 | RDKit |
