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Molecule
2,3-Dihydrobenzofuran-5-Carboxaldehyde
CAS: 55745-70-5 · C9H8O2
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 55745-70-5
- Molecular Formula
- C9H8O2
- Molecular Mass
- 148.16 g/mol
Identifiers
CAS Registry Number
55745-70-5
SMILES
O=Cc1ccc2c(c1)CCO2
InChI Key
WEBVDBDZSOJGPB-UHFFFAOYSA-N
InChI
InChI=1S/C9H8O2/c10-6-7-1-2-9-8(5-7)3-4-11-9/h1-2,5-6H,3-4H2
Names and Synonyms
- 2,3-Dihydrobenzofuran-5-Carboxaldehyde Synonym
- 5-Benzofurancarboxaldehyde, 2,3-dihydro- Synonym
- 2,3-Dihydro-5-benzofurancarboxaldehyde Synonym
- 5-Formylcoumaran Synonym
- 5-Formyl-2,3-dihydrobenzo[b]furan Synonym
- 5-Formyl-2,3-dihydrobenzofuran Synonym
- 2,3-Dihydrobenzo[b]furan-5-carboxaldehyde Synonym
- 2,3-Dihydro-1-benzofuran-5-carboxaldehyde Synonym
- 2,3-Dihydrobenzofuran-5-carboxaldehyde Synonym
- 5-Formyl-2,3-dihydro-1-benzofuran Synonym
- 2,3-Dihydro-1-benzofuran-5-carbaldehyde Synonym
- 2,3-Dihydrobenzofuran-5-carbaldehyde Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 148.16 g/mol | CAS Common Chemistry |
| 148.16099999999997 g/mol | RDKit | |
| 148.161 g/mol | RDKit | |
| 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 |
| 1.31 | chempirical lib | |
| Molar Refractivity | 41.028500000000015 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.2222 | RDKit |
| 0.22 | chempirical lib | |
| Exact Mass | 148.052429496 g/mol | RDKit |
| Boiling Point | 140-142 °C @ 8 Torr | CAS Common Chemistry |
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
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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.
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MW = 148.16 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C9H8O2.
