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Molecule
5-Chlorodibenzosuberane
CAS: 1210-33-9 · C15H13Cl
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 1210-33-9
- Molecular Formula
- C15H13Cl
- Molecular Mass
- 228.72 g/mol
Identifiers
CAS Registry Number
1210-33-9
SMILES
ClC1c2ccccc2CCc2ccccc21
InChI Key
QPERNSDCEUTOTE-UHFFFAOYSA-N
InChI
InChI=1S/C15H13Cl/c16-15-13-7-3-1-5-11(13)9-10-12-6-2-4-8-14(12)15/h1-8,15H,9-10H2
Names and Synonyms
- 5-Chlorodibenzosuberane Systematic Name
- 5H-Dibenzo[a,d]cycloheptene, 5-chloro-10,11-dihydro- Synonym
- 5-Chlorodibenzo[a,d]cyclohepta[1,4]diene Synonym
- 5-Chlorodibenzo[a,d]cycloheptane Synonym
- 5-Chlorodibenzosuberane Synonym
- NSC 86154 Synonym
- Dibenzosuberanyl chloride Synonym
- 5-Chloro-10,11-dihydro-5H-dibenzo[a,d]cycloheptene Synonym
- 10,11-Dihydro-5H-dibenzo[a,d]cyclohepten-5-yl chloride Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 228.72 g/mol | CAS Common Chemistry |
| 228.72199999999995 g/mol | RDKit | |
| 228.722 g/mol | RDKit | |
| 228.719 g/mol | chempirical lib | |
| Canonical SMILES | ClC1C=2C=CC=CC2CCC=3C=CC=CC31 | CAS Common Chemistry |
| InChI | InChI=1S/C15H13Cl/c16-15-13-7-3-1-5-11(13)9-10-12-6-2-4-8-14(12)15/h1-8,15H,9-10H2 | CAS Common Chemistry |
| InChI Key | InChIKey=QPERNSDCEUTOTE-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 105-107 °C | CAS Common Chemistry |
| Name | 5-Chlorodibenzosuberane | CAS Common Chemistry |
| Heavy Atom Count | 16 | RDKit |
| Hydrogen Bond Acceptors | 0 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 0 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 0.0 Ų | RDKit |
| LogP | 4.113400000000002 | RDKit |
| 4.1134 | RDKit | |
| 3.78 | chempirical lib | |
| Molar Refractivity | 67.98800000000003 cm³/mol | RDKit |
| Ring Count | 3 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.2 | RDKit |
| Exact Mass | 228.070578096 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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0 ppm
| 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 = 228.72 g/mol. Edit any field — others recompute live.
