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2-Quinolinecarboxaldehyde
CAS: 5470-96-2 | C10H7NO
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
5470-96-2
Molecular Formula:
C10H7NO
Molecular Mass:
157.17 g/mol
Names and Synonyms:
2-Quinolinecarboxaldehyde
2-Quinolinecarboxaldehyde
2-Quinolylaldehyde
Quinaldaldehyde
2-Formylquinoline
2-Quinolinecarbaldehyde
NSC 27026
2-Quinolylcarbaldehyde
Identifiers:
SMILES:
O=Cc1ccc2ccccc2n1
InChI:
InChI=1S/C10H7NO/c12-7-9-6-5-8-3-1-2-4-10(8)11-9/h1-7H
Key Properties
Melting Point
70-72 °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 |
| 157.17199999999997 g/mol | RDKit | |
| 157.052763844 g/mol | RDKit | |
| Canonical SMILES | O=CC=1N=C2C=CC=CC2=CC1 | CAS Common Chemistry |
| InChI | InChI=1S/C10H7NO/c12-7-9-6-5-8-3-1-2-4-10(8)11-9/h1-7H | CAS Common Chemistry |
| InChI Key | InChIKey=WPYJKGWLDJECQD-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 70-72 °C | CAS Common Chemistry |
| Name | 2-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 |
