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4-(1H-Imidazol-1-Yl)Benzaldehyde
CAS: 10040-98-9 | C10H8N2O
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
10040-98-9
Molecular Formula:
C10H8N2O
Molecular Mass:
172.19 g/mol
Names and Synonyms:
4-(1H-Imidazol-1-Yl)Benzaldehyde
Benzaldehyde, 4-(1H-imidazol-1-yl)-
Benzaldehyde, p-imidazol-1-yl-
4-(1H-Imidazol-1-yl)benzaldehyde
p-(1-Imidazolyl)benzaldehyde
4-(Imidazol-1-yl)benzaldehyde
1-(4-Formylphenyl)-1H-imidazole
4-(3H-Imidazol-3-yl)benzaldehyde
N-(4-Formylphenyl)imidazole
1-(4-Formylphenyl)imidazole
4-(1H-Imidazo-1-yl)benzaldehyde
Identifiers:
SMILES:
O=Cc1ccc(-n2ccnc2)cc1
InChI:
InChI=1S/C10H8N2O/c13-7-9-1-3-10(4-2-9)12-6-5-11-8-12/h1-8H
Key Properties
Melting Point
139-140 °C
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
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
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 172.19 g/mol | CAS Common Chemistry |
| 172.18699999999998 g/mol | RDKit | |
| 172.063662876 g/mol | RDKit | |
| 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 |
| 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 |
| Molar Refractivity | 48.95150000000002 | RDKit |
