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3-Quinolinecarboxaldehyde
CAS: 13669-42-6 | C10H7NO
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
13669-42-6
Molecular Formula:
C10H7NO
Molecular Mass:
157.17 g/mol
Names and Synonyms:
3-Quinolinecarboxaldehyde
3-Quinolinecarboxaldehyde
3-Formylquinoline
Quinoline-3-carbaldehyde
Identifiers:
SMILES:
O=Cc1cnc2ccccc2c1
InChI:
InChI=1S/C10H7NO/c12-7-8-5-9-3-1-2-4-10(9)11-6-8/h1-7H
Key Properties
Melting Point
120 °C @ Solvent: Benzene
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 |
| 157.17199999999997 g/mol | RDKit | |
| 157.052763844 g/mol | RDKit | |
| Canonical SMILES | O=CC1=CN=C2C=CC=CC2=C1 | CAS Common Chemistry |
| InChI | InChI=1S/C10H7NO/c12-7-8-5-9-3-1-2-4-10(9)11-6-8/h1-7H | CAS Common Chemistry |
| InChI Key | InChIKey=RYGIHSLRMNXWCN-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 120 °C @ Solvent: Benzene | CAS Common Chemistry |
| Name | 3-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 | 47.13050000000002 | RDKit |
