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Molecule
Benzocyclobutene
CAS: 694-87-1 · C8H8
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 694-87-1
- Molecular Formula
- C8H8
- Molecular Mass
- 104.15 g/mol
Identifiers
CAS Registry Number
694-87-1
SMILES
c1ccc2c(c1)CC2
InChI Key
UMIVXZPTRXBADB-UHFFFAOYSA-N
InChI
InChI=1S/C8H8/c1-2-4-8-6-5-7(8)3-1/h1-4H,5-6H2
Names and Synonyms
- Benzocyclobutene Common Name
- Bicyclo[4.2.0]octa-1,3,5-triene Synonym
- Cardene Synonym
- 1,2-Dihydrobenzocyclobutene Synonym
- Benzocyclobutane Synonym
- Cyclobutabenzene Synonym
- Bicyclo[4.2.0]octa-2,4,6-triene Synonym
- 1,2-Dihydrocyclobutabenzene Synonym
- Benzocyclobutene Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 104.15 g/mol | CAS Common Chemistry |
| 104.15199999999999 g/mol | RDKit | |
| 104.152 g/mol | RDKit | |
| Wikipedia Url | https://en.wikipedia.org/wiki/Benzocyclobutene | CAS Common Chemistry |
| Canonical SMILES | C=1C=CC2=C(C1)CC2 | CAS Common Chemistry |
| InChI | InChI=1S/C8H8/c1-2-4-8-6-5-7(8)3-1/h1-4H,5-6H2 | CAS Common Chemistry |
| InChI Key | InChIKey=UMIVXZPTRXBADB-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | Benzocyclobutene | CAS Common Chemistry |
| Heavy Atom Count | 8 | RDKit |
| Hydrogen Bond Acceptors | 0 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 0 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 0.0 Ų | RDKit |
| LogP | 1.7852000000000001 | RDKit |
| 1.7852 | RDKit | |
| 1.8 | chempirical lib | |
| Molar Refractivity | 33.849999999999994 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.25 | RDKit |
| Exact Mass | 104.062600256 g/mol | RDKit |
| Boiling Point | 77 °C @ 70 Torr | CAS Common Chemistry |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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8
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6
5
4
3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
140
120
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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.
External Resources
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MW = 104.15 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C8H8.
