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Molecule
3,4-Dihydroisocoumarin
CAS: 4702-34-5 · C9H8O2
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 4702-34-5
- Molecular Formula
- C9H8O2
- Molecular Mass
- 148.16 g/mol
Identifiers
CAS Registry Number
4702-34-5
SMILES
O=C1OCCc2ccccc21
InChI Key
XVTAQSGZOGYIEY-UHFFFAOYSA-N
InChI
InChI=1S/C9H8O2/c10-9-8-4-2-1-3-7(8)5-6-11-9/h1-4H,5-6H2
Names and Synonyms
- 3,4-Dihydroisocoumarin Systematic Name
- 1H-2-Benzopyran-1-one, 3,4-dihydro- Synonym
- Isocoumarin, 3,4-dihydro- Synonym
- 3,4-Dihydro-1H-2-benzopyran-1-one Synonym
- 1-Isochromanone Synonym
- 3,4-Dihydroisocoumarin Synonym
- 3,4-Dihydroisochromen-1-one 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 | |
| Density | 1.20 g/cm³ | CAS Common Chemistry |
| 1.203 g/cm3 @ 18.5 °C | CAS Common Chemistry | |
| Canonical SMILES | O=C1OCCC=2C=CC=CC12 | CAS Common Chemistry |
| InChI | InChI=1S/C9H8O2/c10-9-8-4-2-1-3-7(8)5-6-11-9/h1-4H,5-6H2 | CAS Common Chemistry |
| InChI Key | InChIKey=XVTAQSGZOGYIEY-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 37-39 °C | CAS Common Chemistry |
| Name | 3,4-Dihydroisocoumarin | CAS Common Chemistry |
| Heavy Atom Count | 11 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 0 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 26.3 Ų | RDKit |
| LogP | 1.3995 | RDKit |
| 1.31 | chempirical lib | |
| Molar Refractivity | 40.42850000000002 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 | 165 °C @ 16 Torr | CAS Common Chemistry |
Spectral Data
NMR, IR, and Mass spectral data
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.
External Resources
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MW = 148.16 g/mol; density = 1.200 g/mL. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C9H8O2.
