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Indole-4-Carboxaldehyde
CAS: 1074-86-8 | C9H7NO
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
1074-86-8
Molecular Formula:
C9H7NO
Molecular Mass:
145.16 g/mol
Names and Synonyms:
Indole-4-Carboxaldehyde
1H-Indole-4-carboxaldehyde
Indole-4-carboxaldehyde
4-Formylindole
4-Indolecarbaldehyde
NSC 337264
4-Formyl-1H-indole
1H-Indole-4-carbaldehyde
Identifiers:
SMILES:
O=Cc1cccc2[nH]ccc12
InChI:
InChI=1S/C9H7NO/c11-6-7-2-1-3-9-8(7)4-5-10-9/h1-6,10H
Key Properties
Melting Point
141-143 °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 | 145.16 g/mol | CAS Common Chemistry |
| 145.16099999999997 g/mol | RDKit | |
| 145.052763844 g/mol | RDKit | |
| Canonical SMILES | O=CC1=CC=CC=2NC=CC12 | CAS Common Chemistry |
| InChI | InChI=1S/C9H7NO/c11-6-7-2-1-3-9-8(7)4-5-10-9/h1-6,10H | CAS Common Chemistry |
| InChI Key | InChIKey=JFDDFGLNZWNJTK-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 141-143 °C | CAS Common Chemistry |
| Name | Indole-4-carboxaldehyde | CAS Common Chemistry |
| Heavy Atom Count | 11 | RDKit |
| Hydrogen Bond Acceptors | 1 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 1 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 32.86 Ų | RDKit |
| LogP | 1.9804 | RDKit |
| Molar Refractivity | 43.686200000000014 | RDKit |
