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Molecule
Isobenzan
CAS: 297-78-9 · C9H4Cl8O
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 297-78-9
- Molecular Formula
- C9H4Cl8O
- Molecular Mass
- 411.75 g/mol
Identifiers
CAS Registry Number
297-78-9
SMILES
ClC1=C(Cl)C2(Cl)C3C(Cl)OC(Cl)C3C1(Cl)C2(Cl)Cl
InChI Key
LRWHHSXTGZSMSN-UHFFFAOYSA-N
InChI
InChI=1S/C9H4Cl8O/c10-3-4(11)8(15)2-1(5(12)18-6(2)13)7(3,14)9(8,16)17/h1-2,5-6H
Names and Synonyms
- Isobenzan Synonym
- 4,7-Methanoisobenzofuran, 1,3,4,5,6,7,8,8-octachloro-1,3,3a,4,7,7a-hexahydro- Synonym
- 4,7-Methanoisobenzofuran, 1,3,4,5,6,7,8,8-octachloro-3a,4,7,7a-tetrahydro- Synonym
- 1,3,4,5,6,7,8,8-Octachloro-1,3,3a,4,7,7a-hexahydro-4,7-methanoisobenzofuran Synonym
- SD 4402 Synonym
- CP 14,957 Synonym
- ENT 25,545-X Synonym
- Isobenzan Synonym
- 1,3,4,5,6,7,8,8-Octachloro-2-oxa-3a,4,7,7a-tetrahydro-4,7-methanoindene Synonym
- 1,3,4,5,6,7,8,8-Octachloro-3a,4,7,7a-tetrahydro-4,7-methanophthalan Synonym
- Telodrin Synonym
- 948 Synonym
- WL 1650 Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 411.75 g/mol | CAS Common Chemistry |
| 411.75400000000013 g/mol | RDKit | |
| 411.754 g/mol | RDKit | |
| 411.73 g/mol | chempirical lib | |
| Density | 1.87 g/cm³ | CAS Common Chemistry |
| 1.87 g/cm3 | CAS Common Chemistry | |
| Wikipedia Url | https://en.wikipedia.org/wiki/Isobenzan | CAS Common Chemistry |
| Canonical SMILES | ClC1=C(Cl)C2(Cl)C3C(Cl)OC(Cl)C3C1(Cl)C2(Cl)Cl | CAS Common Chemistry |
| InChI | InChI=1S/C9H4Cl8O/c10-3-4(11)8(15)2-1(5(12)18-6(2)13)7(3,14)9(8,16)17/h1-2,5-6H | CAS Common Chemistry |
| InChI Key | InChIKey=LRWHHSXTGZSMSN-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 120-122 °C | CAS Common Chemistry |
| Name | Isobenzan | CAS Common Chemistry |
| Heavy Atom Count | 18 | RDKit |
| Hydrogen Bond Acceptors | 1 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 0 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 9.23 Ų | RDKit |
| LogP | 5.2243 | RDKit |
| Molar Refractivity | 77.68400000000001 cm³/mol | RDKit |
| Ring Count | 3 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.7778 | RDKit |
| 0.78 | chempirical lib | |
| Exact Mass | 407.77703618799995 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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3
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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.
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MW = 411.75 g/mol; density = 1.870 g/mL. Edit any field — others recompute live.
