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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 Mass:
146.14 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
Key Properties
Boiling Point
90-100 °C
CAS Common Chemistry
Melting Point
9-9.5 °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 | 146.14 g/mol | CAS Common Chemistry |
| 146.14499999999995 g/mol | RDKit | |
| 146.036779432 g/mol | RDKit | |
| Boiling Point | 90-100 °C | CAS Common Chemistry |
| Canonical SMILES | O=CC=1OC=2C=CC=CC2C1 | CAS Common Chemistry |
| InChI | InChI=1S/C9H6O2/c10-6-8-5-7-3-1-2-4-9(7)11-8/h1-6H | CAS Common Chemistry |
| InChI Key | InChIKey=ADDZHRRCUWNSCS-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 9-9.5 °C | CAS Common Chemistry |
| Name | 2-Benzofurancarboxaldehyde | CAS Common Chemistry |
| Heavy Atom Count | 11 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 1 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 30.21 Ų | RDKit |
| LogP | 2.2453000000000003 | RDKit |
| Molar Refractivity | 41.601500000000016 | RDKit |
