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Benzocyclobutene
CAS: 694-87-1 | C8H8
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
694-87-1
Molecular Formula:
C8H8
Molecular Weight:
104.15199999999999 g/mol
Names and Synonyms:
Benzocyclobutene
Benzocyclobutene
1,2-Dihydrocyclobutabenzene
Bicyclo[4.2.0]octa-2,4,6-triene
Cyclobutabenzene
Benzocyclobutane
1,2-Dihydrobenzocyclobutene
Cardene
Bicyclo[4.2.0]octa-1,3,5-triene
Identifiers:
SMILES:
c1ccc2c(c1)CC2
InChI:
InChI=1S/C8H8/c1-2-4-8-6-5-7(8)3-1/h1-4H,5-6H2
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
Physical Properties
| Property | Value | Source |
|---|---|---|
| molecular_mass | 104.15 g/mol | Legacy Database |
| wikipedia_url | https://en.wikipedia.org/wiki/Benzocyclobutene None | Legacy Database |
| cas-boiling-point | 77 °C @ Press: 70 Torr None | Legacy Database |
| cas-canonical-smile | C=1C=CC2=C(C1)CC2 None | Legacy Database |
| cas-inchi | InChI=1S/C8H8/c1-2-4-8-6-5-7(8)3-1/h1-4H,5-6H2 None | Legacy Database |
| cas-inchi-key | InChIKey=UMIVXZPTRXBADB-UHFFFAOYSA-N None | Legacy Database |
| cas-name | Benzocyclobutene None | Legacy Database |
| wikipedia-name | Benzocyclobutene None | Legacy Database |
| LogP | 1.7852000000000001 | RDKit |
Molar
| Property | Value | Source |
|---|---|---|
| Molar Refractivity | 33.849999999999994 | RDKit |
Molecular
| Property | Value | Source |
|---|---|---|
| Molecular Weight | 104.15199999999999 g/mol | RDKit |
Exact
| Property | Value | Source |
|---|---|---|
| Exact Molecular Weight | 104.062600256 g/mol | RDKit |
Heavy
| Property | Value | Source |
|---|---|---|
| Heavy Atom Count | 8 count | RDKit |
Hydrogen
| Property | Value | Source |
|---|---|---|
| Hydrogen Bond Acceptors | 0 count | RDKit |
| Hydrogen Bond Donors | 0 count | RDKit |
Rotatable
| Property | Value | Source |
|---|---|---|
| Rotatable Bonds | 0 count | RDKit |
Aromatic
| Property | Value | Source |
|---|---|---|
| Aromatic Ring Count | 1 count | RDKit |
Topological
| Property | Value | Source |
|---|---|---|
| Topological Polar Surface Area | 0.0 Ų | RDKit |
