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5-Chlorodibenzosuberane
CAS: 1210-33-9 | C15H13Cl
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
1210-33-9
Molecular Formula:
C15H13Cl
Molecular Mass:
228.72 g/mol
Names and Synonyms:
5-Chlorodibenzosuberane
5H-Dibenzo[a,d]cycloheptene, 5-chloro-10,11-dihydro-
5-Chlorodibenzo[a,d]cyclohepta[1,4]diene
5-Chlorodibenzo[a,d]cycloheptane
5-Chlorodibenzosuberane
NSC 86154
Dibenzosuberanyl chloride
5-Chloro-10,11-dihydro-5H-dibenzo[a,d]cycloheptene
10,11-Dihydro-5H-dibenzo[a,d]cyclohepten-5-yl chloride
Identifiers:
SMILES:
ClC1c2ccccc2CCc2ccccc21
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
Key Properties
Melting Point
105-107 °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 | 228.72 g/mol | CAS Common Chemistry |
| 228.72199999999995 g/mol | RDKit | |
| 228.070578096 g/mol | RDKit | |
| 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 |
| Molar Refractivity | 67.98800000000003 | RDKit |
