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[2.2]Paracyclophane
CAS: 1633-22-3 | C16H16
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
1633-22-3
Molecular Formula:
C16H16
Molecular Mass:
208.30 g/mol
Names and Synonyms:
[2.2]Paracyclophane
Tricyclo[8.2.2.24,7]hexadeca-4,6,10,12,13,15-hexaene
Di-p-xylylene
[2.2]Paracyclophane
Di-1,4-xylylene
[2.2]-p-Cyclophane
Cyclobis(benzene-1,4-dimethylene)
[2.2](1,4)Cyclophane
1,4-Carbophane
NSC 91575
Parylene dimer
Identifiers:
SMILES:
c1cc2ccc1CCc1ccc(cc1)CC2
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
Key Properties
Melting Point
285 °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 | 208.30 g/mol | CAS Common Chemistry |
| 208.30399999999997 g/mol | RDKit | |
| 208.125200512 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 |
| Molar Refractivity | 67.70000000000003 | RDKit |
