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2,3-Dihydrobenzofuran-5-Carboxaldehyde
CAS: 55745-70-5 | C9H8O2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
55745-70-5
Molecular Formula:
C9H8O2
Molecular Mass:
148.16 g/mol
Names and Synonyms:
2,3-Dihydrobenzofuran-5-Carboxaldehyde
5-Benzofurancarboxaldehyde, 2,3-dihydro-
2,3-Dihydro-5-benzofurancarboxaldehyde
5-Formylcoumaran
5-Formyl-2,3-dihydrobenzo[b]furan
5-Formyl-2,3-dihydrobenzofuran
2,3-Dihydrobenzo[b]furan-5-carboxaldehyde
2,3-Dihydro-1-benzofuran-5-carboxaldehyde
2,3-Dihydrobenzofuran-5-carboxaldehyde
5-Formyl-2,3-dihydro-1-benzofuran
2,3-Dihydro-1-benzofuran-5-carbaldehyde
2,3-Dihydrobenzofuran-5-carbaldehyde
Identifiers:
SMILES:
O=Cc1ccc2c(c1)CCO2
InChI:
InChI=1S/C9H8O2/c10-6-7-1-2-9-8(5-7)3-4-11-9/h1-2,5-6H,3-4H2
Key Properties
Boiling Point
140-142 °C @ Press: 8 Torr
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 | 148.16 g/mol | CAS Common Chemistry |
| 148.16099999999997 g/mol | RDKit | |
| 148.052429496 g/mol | RDKit | |
| Boiling Point | 140-142 °C @ Press: 8 Torr | CAS Common Chemistry |
| Canonical SMILES | O=CC1=CC=C2OCCC2=C1 | CAS Common Chemistry |
| InChI | InChI=1S/C9H8O2/c10-6-7-1-2-9-8(5-7)3-4-11-9/h1-2,5-6H,3-4H2 | CAS Common Chemistry |
| InChI Key | InChIKey=WEBVDBDZSOJGPB-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 2,3-Dihydrobenzofuran-5-carboxaldehyde | 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 | 1 | RDKit |
| Topological Polar Surface Area | 26.3 Ų | RDKit |
| LogP | 1.434 | RDKit |
| Molar Refractivity | 41.028500000000015 | RDKit |
