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Molecule
[2.2]Paracyclophane
CAS: 1633-22-3 · C16H16
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 1633-22-3
- Molecular Formula
- C16H16
- Molecular Mass
- 208.30 g/mol
Identifiers
CAS Registry Number
1633-22-3
SMILES
c1cc2ccc1CCc1ccc(cc1)CC2
InChI Key
OOLUVSIJOMLOCB-UHFFFAOYSA-N
InChI
InChI=1S/C16H16/c1-2-14-4-3-13(1)9-10-15-5-7-16(8-6-15)12-11-14/h1-8H,9-12H2
Names and Synonyms
- [2.2]Paracyclophane Common Name
- Tricyclo[8.2.2.24,7]hexadeca-4,6,10,12,13,15-hexaene Synonym
- Di-p-xylylene Synonym
- [2.2]Paracyclophane Synonym
- Di-1,4-xylylene Synonym
- [2.2]-p-Cyclophane Synonym
- Cyclobis(benzene-1,4-dimethylene) Synonym
- [2.2](1,4)Cyclophane Synonym
- 1,4-Carbophane Synonym
- NSC 91575 Synonym
- Parylene dimer Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 208.30 g/mol | CAS Common Chemistry |
| 208.30399999999997 g/mol | RDKit | |
| 208.304 g/mol | RDKit | |
| Canonical SMILES | C=1C=C2C=CC1CCC3=CC=C(C=C3)CC2 | CAS Common Chemistry |
| InChI | InChI=1S/C16H16/c1-2-14-4-3-13(1)9-10-15-5-7-16(8-6-15)12-11-14/h1-8H,9-12H2 | CAS Common Chemistry |
| InChI Key | InChIKey=OOLUVSIJOMLOCB-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 285 °C | CAS Common Chemistry |
| Name | [2.2]Paracyclophane | 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 | 3.570400000000002 | RDKit |
| 3.5704 | RDKit | |
| 3.61 | chempirical lib | |
| Molar Refractivity | 67.70000000000003 cm³/mol | RDKit |
| Ring Count | 6 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.25 | RDKit |
| Exact Mass | 208.125200512 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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20
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 = 208.30 g/mol. Edit any field — others recompute live.
