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Molecule
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
Identifiers
CAS Registry Number
1074-86-8
SMILES
O=Cc1cccc2[nH]ccc12
InChI Key
JFDDFGLNZWNJTK-UHFFFAOYSA-N
InChI
InChI=1S/C9H7NO/c11-6-7-2-1-3-9-8(7)4-5-10-9/h1-6,10H
Names and Synonyms
- Indole-4-Carboxaldehyde Common Name
- 1H-Indole-4-carboxaldehyde Synonym
- Indole-4-carboxaldehyde Synonym
- 4-Formylindole Synonym
- 4-Indolecarbaldehyde Synonym
- NSC 337264 Synonym
- 4-Formyl-1H-indole Synonym
- 1H-Indole-4-carbaldehyde Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 145.16 g/mol | CAS Common Chemistry |
| 145.16099999999997 g/mol | RDKit | |
| 145.161 g/mol | RDKit | |
| 146.169 g/mol | chempirical lib | |
| 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 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.0 | RDKit |
| Exact Mass | 145.052763844 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
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.
External Resources
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MW = 145.16 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C9H7NO.
