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Molecule
4-(1H-Imidazol-1-Yl)Benzaldehyde
CAS: 10040-98-9 · C10H8N2O
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 10040-98-9
- Molecular Formula
- C10H8N2O
- Molecular Mass
- 172.19 g/mol
Identifiers
CAS Registry Number
10040-98-9
SMILES
O=Cc1ccc(-n2ccnc2)cc1
InChI Key
DCICUQFMCRPKHZ-UHFFFAOYSA-N
InChI
InChI=1S/C10H8N2O/c13-7-9-1-3-10(4-2-9)12-6-5-11-8-12/h1-8H
Names and Synonyms
- 4-(1H-Imidazol-1-Yl)Benzaldehyde Systematic Name
- Benzaldehyde, 4-(1H-imidazol-1-yl)- Synonym
- Benzaldehyde, p-imidazol-1-yl- Synonym
- 4-(1H-Imidazol-1-yl)benzaldehyde Synonym
- p-(1-Imidazolyl)benzaldehyde Synonym
- 4-(Imidazol-1-yl)benzaldehyde Synonym
- 1-(4-Formylphenyl)-1H-imidazole Synonym
- 4-(3H-Imidazol-3-yl)benzaldehyde Synonym
- N-(4-Formylphenyl)imidazole Synonym
- 1-(4-Formylphenyl)imidazole Synonym
- 4-(1H-Imidazo-1-yl)benzaldehyde Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 172.19 g/mol | CAS Common Chemistry |
| 172.18699999999998 g/mol | RDKit | |
| 172.187 g/mol | RDKit | |
| 173.195 g/mol | chempirical lib | |
| Canonical SMILES | O=CC1=CC=C(C=C1)N2C=NC=C2 | CAS Common Chemistry |
| InChI | InChI=1S/C10H8N2O/c13-7-9-1-3-10(4-2-9)12-6-5-11-8-12/h1-8H | CAS Common Chemistry |
| InChI Key | InChIKey=DCICUQFMCRPKHZ-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 139-140 °C | CAS Common Chemistry |
| Name | 4-(1H-Imidazol-1-yl)benzaldehyde | CAS Common Chemistry |
| Heavy Atom Count | 13 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| 2 | RDKit | |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 2 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 34.89 Ų | RDKit |
| LogP | 1.6847999999999999 | RDKit |
| 1.6848 | RDKit | |
| Molar Refractivity | 48.95150000000002 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.0 | RDKit |
| Exact Mass | 172.063662876 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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1
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| Shift (ppm) | Multiplicity | Integration | Assignment |
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200 ppm
180
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| 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 = 172.19 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C10H8N2O.
