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Molecule
1H-Benzimidazole-2-Carboxaldehyde
CAS: 3314-30-5 · C8H6N2O
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 3314-30-5
- Molecular Formula
- C8H6N2O
- Molecular Mass
- 146.15 g/mol
Identifiers
CAS Registry Number
3314-30-5
SMILES
O=Cc1nc2ccccc2[nH]1
InChI Key
DQOSJWYZDQIMGM-UHFFFAOYSA-N
InChI
InChI=1S/C8H6N2O/c11-5-8-9-6-3-1-2-4-7(6)10-8/h1-5H,(H,9,10)
Names and Synonyms
- 1H-Benzimidazole-2-Carboxaldehyde Systematic Name
- 1H-Benzimidazole-2-carboxaldehyde Synonym
- 2-Benzimidazolecarboxaldehyde Synonym
- Benzimidazole-2-carbaldehyde Synonym
- 2-Formylbenzimidazole Synonym
- 2-Benzimidazolylformaldehyde Synonym
- NSC 26309 Synonym
- NSC 405912 Synonym
- 1H-Benzimidazole-2-carbaldehyde Synonym
- 1H-1,3-Benzodiazole-2-carbaldehyde Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 146.15 g/mol | CAS Common Chemistry |
| 146.14899999999997 g/mol | RDKit | |
| 146.149 g/mol | RDKit | |
| Canonical SMILES | O=CC1=NC=2C=CC=CC2N1 | CAS Common Chemistry |
| InChI | InChI=1S/C8H6N2O/c11-5-8-9-6-3-1-2-4-7(6)10-8/h1-5H,(H,9,10) | CAS Common Chemistry |
| InChI Key | InChIKey=DQOSJWYZDQIMGM-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 235 °C (decomp) | CAS Common Chemistry |
| Name | 1H-Benzimidazole-2-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 |
| 41.46 Ų | chempirical lib | |
| LogP | 1.3754 | RDKit |
| Molar Refractivity | 41.481200000000015 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.0 | RDKit |
| Exact Mass | 146.048012812 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
9
8
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3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
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140
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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.
External Resources
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MW = 146.15 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C8H6N2O.
