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1-Methylindole-3-Carboxaldehyde
CAS: 19012-03-4 | C10H9NO
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
19012-03-4
Molecular Formula:
C10H9NO
Molecular Mass:
159.19 g/mol
Names and Synonyms:
1-Methylindole-3-Carboxaldehyde
1H-Indole-3-carboxaldehyde, 1-methyl-
Indole-3-carboxaldehyde, 1-methyl-
1-Methyl-1H-indole-3-carboxaldehyde
3-Formyl-1-methylindole
N-Methyl-3-formylindole
N-Methyl-3-indolecarboxaldehyde
1-Methylindole-3-carboxaldehyde
1-Methyl-3-formylindole
N-Methylindole-3-carbaldehyde
NSC 83042
1-Methyl-1H-indole-3-carbaldehyde
1-Methylindole-3-carbaldehyde
Identifiers:
SMILES:
Cn1cc(C=O)c2ccccc21
InChI:
InChI=1S/C10H9NO/c1-11-6-8(7-12)9-4-2-3-5-10(9)11/h2-7H,1H3
Key Properties
Boiling Point
186-189 °C @ Press: 3-4 Torr
CAS Common Chemistry
Melting Point
69-70 °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 | 159.19 g/mol | CAS Common Chemistry |
| 159.188 g/mol | RDKit | |
| 159.068413908 g/mol | RDKit | |
| Boiling Point | 186-189 °C @ Press: 3-4 Torr | CAS Common Chemistry |
| Canonical SMILES | O=CC1=CN(C=2C=CC=CC12)C | CAS Common Chemistry |
| InChI | InChI=1S/C10H9NO/c1-11-6-8(7-12)9-4-2-3-5-10(9)11/h2-7H,1H3 | CAS Common Chemistry |
| InChI Key | InChIKey=KXYBYRKRRGSZCX-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 69-70 °C | CAS Common Chemistry |
| Name | 1-Methylindole-3-carboxaldehyde | 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 | 22.0 Ų | RDKit |
| LogP | 1.9908 | RDKit |
| Molar Refractivity | 48.30650000000003 | RDKit |
