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2-Benzofurancarboxaldehyde
CAS: 4265-16-1 | C9H6O2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
4265-16-1
Molecular Formula:
C9H6O2
Molecular Weight:
146.14499999999995 g/mol
Names and Synonyms:
2-Benzofurancarboxaldehyde
2-Benzofurancarboxaldehyde
Coumarilaldehyde
2-Formylbenzofuran
2-Benzofurancarbaldehyde
Benzo[b]-2-furfural
Benzo[b]furan-2-carboxaldehyde
Benzo[b]furan-2-aldehyde
1-Benzofuran-2-carbaldehyde
Identifiers:
SMILES:
O=Cc1cc2ccccc2o1
InChI:
InChI=1S/C9H6O2/c10-6-8-5-7-3-1-2-4-9(7)11-8/h1-6H
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
Molecular
| Property | Value | Source |
|---|---|---|
| Molecular Weight | 146.14499999999995 g/mol | RDKit |
Exact
| Property | Value | Source |
|---|---|---|
| Exact Molecular Weight | 146.036779432 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 | 0 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 | 30.21 Ų | RDKit |
Physical Properties
| Property | Value | Source |
|---|---|---|
| LogP | 2.2453000000000003 | RDKit |
| molecular_mass | 146.14 g/mol | Legacy Database |
| cas-boiling-point | 90-100 °C None | Legacy Database |
| cas-canonical-smile | O=CC=1OC=2C=CC=CC2C1 None | Legacy Database |
| cas-inchi | InChI=1S/C9H6O2/c10-6-8-5-7-3-1-2-4-9(7)11-8/h1-6H None | Legacy Database |
| cas-inchi-key | InChIKey=ADDZHRRCUWNSCS-UHFFFAOYSA-N None | Legacy Database |
| cas-melting-point | 9-9.5 °C None | Legacy Database |
| cas-name | 2-Benzofurancarboxaldehyde None | Legacy Database |
Molar
| Property | Value | Source |
|---|---|---|
| Molar Refractivity | 41.601500000000016 | RDKit |
