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Molecule
Phthalide
CAS: 27355-22-2 · C8H2Cl4O2
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 27355-22-2
- Molecular Formula
- C8H2Cl4O2
- Molecular Mass
- 271.91 g/mol
Identifiers
CAS Registry Number
27355-22-2
SMILES
O=C1OCc2c(Cl)c(Cl)c(Cl)c(Cl)c21
InChI Key
NMWKWBPNKPGATC-UHFFFAOYSA-N
InChI
InChI=1S/C8H2Cl4O2/c9-4-2-1-14-8(13)3(2)5(10)7(12)6(4)11/h1H2
Names and Synonyms
- Phthalide Common Name
- 1(3H)-Isobenzofuranone, 4,5,6,7-tetrachloro- Synonym
- Phthalide, 4,5,6,7-tetrachloro- Synonym
- 4,5,6,7-Tetrachloro-1(3H)-isobenzofuranone Synonym
- 4,5,6,7-Tetrachlorophthalide Synonym
- Rabcide Synonym
- Tetrachlorophthalide Synonym
- Fthalide Synonym
- Phthalide Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 271.91 g/mol | CAS Common Chemistry |
| 271.91400000000004 g/mol | RDKit | |
| 271.914 g/mol | RDKit | |
| 271.902 g/mol | chempirical lib | |
| 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 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.125 | RDKit |
| 0.12 | chempirical lib | |
| Exact Mass | 269.880890024 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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1
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| Shift (ppm) | Multiplicity | Integration | Assignment |
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200 ppm
180
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| Shift (ppm) | DEPT | Assignment |
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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 = 271.91 g/mol. Edit any field — others recompute live.
