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Molecule
3-Isochromanone
CAS: 4385-35-7 · C9H8O2
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 4385-35-7
- Molecular Formula
- C9H8O2
- Molecular Mass
- 148.16 g/mol
Identifiers
CAS Registry Number
4385-35-7
SMILES
O=C1Cc2ccccc2CO1
InChI Key
ILHLUZUMRJQEAH-UHFFFAOYSA-N
InChI
InChI=1S/C9H8O2/c10-9-5-7-3-1-2-4-8(7)6-11-9/h1-4H,5-6H2
Names and Synonyms
- 3-Isochromanone Synonym
- 3H-2-Benzopyran-3-one, 1,4-dihydro- Synonym
- 3-Isochromanone Synonym
- Acetic acid, (α-hydroxy-o-tolyl)-, δ-lactone Synonym
- 1,4-Dihydro-3H-2-benzopyran-3-one Synonym
- 1H-2-Benzopyran-3(4H)-one Synonym
- Benzeneacetic acid, 2-(hydroxymethyl)-, δ-lactone Synonym
- 2-Hydroxymethylphenylacetic acid lactone Synonym
- 3,6-Dihydro-4,5-benzo-2-pyrone Synonym
- NSC 160530 Synonym
- 1,4-Dihydroisochromen-3-one Synonym
- 3,4-Dihydro-1H-2-benzopyran-3-one Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 148.16 g/mol | CAS Common Chemistry |
| 148.16099999999994 g/mol | RDKit | |
| 148.161 g/mol | RDKit | |
| Canonical SMILES | O=C1OCC=2C=CC=CC2C1 | CAS Common Chemistry |
| InChI | InChI=1S/C9H8O2/c10-9-5-7-3-1-2-4-8(7)6-11-9/h1-4H,5-6H2 | CAS Common Chemistry |
| InChI Key | InChIKey=ILHLUZUMRJQEAH-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 82-83 °C | CAS Common Chemistry |
| Name | 3-Isochromanone | 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 | 1.2859 | RDKit |
| 1.31 | chempirical lib | |
| Molar Refractivity | 39.94200000000002 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 | 130 °C @ 1 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. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C9H8O2.
