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Phthalane
CAS: 496-14-0 | C8H8O
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 496-14-0
- Molecular Formula
- C8H8O
- Molecular Mass
- 120.15 g/mol
Identifiers
CAS Registry Number
496-14-0
SMILES
c1ccc2c(c1)COC2
InChI Key
SFLGSKRGOWRGBR-UHFFFAOYSA-N
InChI
InChI=1S/C8H8O/c1-2-4-8-6-9-5-7(8)3-1/h1-4H,5-6H2
Names and Synonyms
- Phthalane Common Name
- Isobenzofuran, 1,3-dihydro- Synonym
- Phthalan Synonym
- 1,3-Dihydroisobenzofuran Synonym
- Isocoumaran Synonym
- 2-Oxaindan Synonym
- Dihydroisobenzofuran Synonym
- 1,3-Dihydro-2-benzofuran Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 120.15 g/mol | CAS Common Chemistry |
| 120.15099999999998 g/mol | RDKit | |
| 120.151 g/mol | RDKit | |
| Density | 1.10 g/cm³ | CAS Common Chemistry |
| 1.098 g/cm3 @ 0 °C | CAS Common Chemistry | |
| Wikipedia Url | https://en.wikipedia.org/wiki/Phthalane | CAS Common Chemistry |
| Boiling Point | 192 °C | CAS Common Chemistry |
| Canonical SMILES | O1CC=2C=CC=CC2C1 | CAS Common Chemistry |
| InChI | InChI=1S/C8H8O/c1-2-4-8-6-9-5-7(8)3-1/h1-4H,5-6H2 | CAS Common Chemistry |
| InChI Key | InChIKey=SFLGSKRGOWRGBR-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 1,3-Dihydroisobenzofuran | CAS Common Chemistry |
| Phthalane | CAS Common Chemistry | |
| Heavy Atom Count | 9 | RDKit |
| Hydrogen Bond Acceptors | 1 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 0 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 9.23 Ų | RDKit |
| LogP | 1.7167999999999999 | RDKit |
| 1.7168 | RDKit | |
| Molar Refractivity | 34.935 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.25 | RDKit |
| Exact Mass | 120.057514876 g/mol | RDKit |
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
Related
Related molecules
Other compounds with formula C8H8O.
