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1H-Benzimidazole-6-Carboxaldehyde
CAS: 58442-17-4 | C8H6N2O
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
58442-17-4
Molecular Formula:
C8H6N2O
Molecular Mass:
146.15 g/mol
Names and Synonyms:
1H-Benzimidazole-6-Carboxaldehyde
1H-Benzimidazole-6-carboxaldehyde
1H-Benzimidazole-5-carboxaldehyde
Benzimidazole-6-carboxaldehyde
Benzimidazole-5-carboxaldehyde
1H-Benzo[d]imidazole-5-carbaldehyde
1H-1,3-Benzodiazole-6-carbaldehyde
1H-1,3-Benzodiazole-5-carbaldehyde
Identifiers:
SMILES:
O=Cc1ccc2nc[nH]c2c1
InChI:
InChI=1S/C8H6N2O/c11-4-6-1-2-7-8(3-6)10-5-9-7/h1-5H,(H,9,10)
Key Properties
Melting Point
163-165 °C @ Solvent: Ethyl acetate
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
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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 |
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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 | 146.15 g/mol | CAS Common Chemistry |
| 146.149 g/mol | RDKit | |
| 146.048012812 g/mol | RDKit | |
| Canonical SMILES | O=CC=1C=CC=2N=CNC2C1 | CAS Common Chemistry |
| InChI | InChI=1S/C8H6N2O/c11-4-6-1-2-7-8(3-6)10-5-9-7/h1-5H,(H,9,10) | CAS Common Chemistry |
| InChI Key | InChIKey=ALCHVVTYAHQOFY-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 163-165 °C @ Solvent: Ethyl acetate | CAS Common Chemistry |
| Name | 1H-Benzimidazole-6-carboxaldehyde | CAS Common Chemistry |
| Heavy Atom Count | 11 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 1 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 45.75 Ų | RDKit |
| LogP | 1.3753999999999997 | RDKit |
| Molar Refractivity | 41.4812 | RDKit |
