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1H-Benzimidazole-2-Carboxaldehyde
CAS: 3314-30-5 | C8H6N2O
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
3314-30-5
Molecular Formula:
C8H6N2O
Molecular Weight:
146.14899999999997 g/mol
Names and Synonyms:
1H-Benzimidazole-2-Carboxaldehyde
1H-1,3-Benzodiazole-2-carbaldehyde
1H-Benzimidazole-2-carbaldehyde
NSC 405912
NSC 26309
2-Benzimidazolylformaldehyde
2-Formylbenzimidazole
Benzimidazole-2-carbaldehyde
2-Benzimidazolecarboxaldehyde
1H-Benzimidazole-2-carboxaldehyde
Identifiers:
SMILES:
O=Cc1nc2ccccc2[nH]1
InChI:
InChI=1S/C8H6N2O/c11-5-8-9-6-3-1-2-4-7(6)10-8/h1-5H,(H,9,10)
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
Physical Properties
| Property | Value | Source |
|---|---|---|
| molecular_mass | 146.15 g/mol | Legacy Database |
| cas-canonical-smile | O=CC1=NC=2C=CC=CC2N1 None | Legacy Database |
| cas-inchi | InChI=1S/C8H6N2O/c11-5-8-9-6-3-1-2-4-7(6)10-8/h1-5H,(H,9,10) None | Legacy Database |
| cas-inchi-key | InChIKey=DQOSJWYZDQIMGM-UHFFFAOYSA-N None | Legacy Database |
| cas-melting-point | 235 °C (decomp) None | Legacy Database |
| cas-name | 1H-Benzimidazole-2-carboxaldehyde None | Legacy Database |
| LogP | 1.3754 | RDKit |
Molecular
| Property | Value | Source |
|---|---|---|
| Molecular Weight | 146.14899999999997 g/mol | RDKit |
Exact
| Property | Value | Source |
|---|---|---|
| Exact Molecular Weight | 146.048012812 g/mol | RDKit |
Heavy
| Property | Value | Source |
|---|---|---|
| Heavy Atom Count | 11 count | RDKit |
Hydrogen
| Property | Value | Source |
|---|---|---|
| Hydrogen Bond Acceptors | 2 count | RDKit |
| Hydrogen Bond Donors | 1 count | RDKit |
Rotatable
| Property | Value | Source |
|---|---|---|
| Rotatable Bonds | 1 count | RDKit |
Aromatic
| Property | Value | Source |
|---|---|---|
| Aromatic Ring Count | 2 count | RDKit |
Topological
| Property | Value | Source |
|---|---|---|
| Topological Polar Surface Area | 45.75 Ų | RDKit |
Molar
| Property | Value | Source |
|---|---|---|
| Molar Refractivity | 41.481200000000015 | RDKit |
