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Phthalide
CAS: 27355-22-2 | C8H2Cl4O2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
27355-22-2
Molecular Formula:
C8H2Cl4O2
Molecular Mass:
271.91 g/mol
Names and Synonyms:
Phthalide
1(3H)-Isobenzofuranone, 4,5,6,7-tetrachloro-
Phthalide, 4,5,6,7-tetrachloro-
4,5,6,7-Tetrachloro-1(3H)-isobenzofuranone
4,5,6,7-Tetrachlorophthalide
Rabcide
Tetrachlorophthalide
Fthalide
Phthalide
Identifiers:
SMILES:
O=C1OCc2c(Cl)c(Cl)c(Cl)c(Cl)c21
InChI:
InChI=1S/C8H2Cl4O2/c9-4-2-1-14-8(13)3(2)5(10)7(12)6(4)11/h1H2
Key Properties
Melting Point
209.5 °C
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 | 271.91 g/mol | CAS Common Chemistry |
| 271.91400000000004 g/mol | RDKit | |
| 269.880890024 g/mol | RDKit | |
| Canonical SMILES | O=C1OCC=2C(Cl)=C(Cl)C(Cl)=C(Cl)C12 | CAS Common Chemistry |
| InChI | InChI=1S/C8H2Cl4O2/c9-4-2-1-14-8(13)3(2)5(10)7(12)6(4)11/h1H2 | CAS Common Chemistry |
| InChI Key | InChIKey=NMWKWBPNKPGATC-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 209.5 °C | CAS Common Chemistry |
| Name | Phthalide | CAS Common Chemistry |
| Heavy Atom Count | 14 | 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 | 3.9706 | RDKit |
| Molar Refractivity | 55.60150000000001 | RDKit |
