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4′-Methyl[2,2′-Bipyridine]-4-Carboxaldehyde
CAS: 104704-09-8 | C12H10N2O
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
104704-09-8
Molecular Formula:
C12H10N2O
Molecular Mass:
198.22 g/mol
Names and Synonyms:
4′-Methyl[2,2′-Bipyridine]-4-Carboxaldehyde
[2,2′-Bipyridine]-4-carboxaldehyde, 4′-methyl-
4′-Methyl[2,2′-bipyridine]-4-carboxaldehyde
4-Methyl-2,2′-bipyridine-4′-carbaldehyde
4-Methyl-2,2′-bipyridine-4′-carboxaldehyde
4-Formyl-4′-methyl-2,2′-bipyridine
4-Carboxaldehyde-4′-methyl-2,2′-bipyridine
4′-Formyl-4-methyl-2,2′-bipyridyl
4-(4′-Methyl-2,2′-bipyridyl)carboxaldehyde
4′-Methyl-2,2′-bipyridyl-4-carboxaldehyde
4′-Dimethyl-2,2′-bipyridine-4-carboxaldehyde
4′-Methyl-2,2′-bipyridine-4-carbaldehyde
4′-Methyl-2,2′-bipyridine-4-carboxaldehyde
4-Carbaldehyde-4,-methyl-2,2′-bipyridyl
4-Methyl-4-carbonyl-2,2-bipyridine
2-(4-Methylpyridin-2-yl)pyridine-4-carbaldehyde
Identifiers:
SMILES:
Cc1ccnc(-c2cc(C=O)ccn2)c1
InChI:
InChI=1S/C12H10N2O/c1-9-2-4-13-11(6-9)12-7-10(8-15)3-5-14-12/h2-8H,1H3
Key Properties
Melting Point
130-131 °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 | 198.22 g/mol | CAS Common Chemistry |
| 198.22500000000002 g/mol | RDKit | |
| 198.07931294 g/mol | RDKit | |
| Canonical SMILES | O=CC=1C=CN=C(C1)C=2N=CC=C(C2)C | CAS Common Chemistry |
| InChI | InChI=1S/C12H10N2O/c1-9-2-4-13-11(6-9)12-7-10(8-15)3-5-14-12/h2-8H,1H3 | CAS Common Chemistry |
| InChI Key | InChIKey=SMPJZGCAUYUJJE-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 130-131 °C | CAS Common Chemistry |
| Name | 4′-Methyl[2,2′-bipyridine]-4-carboxaldehyde | CAS Common Chemistry |
| Heavy Atom Count | 15 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 2 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 42.85 Ų | RDKit |
| LogP | 2.26452 | RDKit |
| Molar Refractivity | 57.59250000000002 | RDKit |
