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Phthalane
CAS: 496-14-0 | C8H8O
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
496-14-0
Molecular Formula:
C8H8O
Molecular Mass:
120.15 g/mol
Names and Synonyms:
Phthalane
Isobenzofuran, 1,3-dihydro-
Phthalan
1,3-Dihydroisobenzofuran
Isocoumaran
2-Oxaindan
Dihydroisobenzofuran
1,3-Dihydro-2-benzofuran
Identifiers:
SMILES:
c1ccc2c(c1)COC2
InChI:
InChI=1S/C8H8O/c1-2-4-8-6-9-5-7(8)3-1/h1-4H,5-6H2
Key Properties
Boiling Point
192 °C
CAS Common Chemistry
Density
1.10 g/cm³
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 | 120.15 g/mol | CAS Common Chemistry |
| 120.15099999999998 g/mol | RDKit | |
| 120.057514876 g/mol | RDKit | |
| Density | 1.10 g/cm³ | CAS Common Chemistry |
| 1.098 g/cm3 @ Temp: 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 |
| Molar Refractivity | 34.935 | RDKit |
