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Molecule
7,7-Dichlorobicyclo[3.2.0]Hept-2-En-6-One
CAS: 5307-99-3 · C7H6Cl2O
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 5307-99-3
- Molecular Formula
- C7H6Cl2O
- Molecular Mass
- 177.03 g/mol
Identifiers
CAS Registry Number
5307-99-3
SMILES
O=C1C2CC=CC2C1(Cl)Cl
InChI Key
JBPBARAOHIDZPU-UHFFFAOYSA-N
InChI
InChI=1S/C7H6Cl2O/c8-7(9)5-3-1-2-4(5)6(7)10/h1,3-5H,2H2
Names and Synonyms
- 7,7-Dichlorobicyclo[3.2.0]Hept-2-En-6-One Synonym
- Bicyclo[3.2.0]hept-2-en-6-one, 7,7-dichloro- Synonym
- 7,7-Dichlorobicyclo[3.2.0]hept-2-en-6-one Synonym
- NSC 116987 Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 177.03 g/mol | CAS Common Chemistry |
| 177.024 g/mol | chempirical lib | |
| Canonical SMILES | O=C1C2CC=CC2C1(Cl)Cl | CAS Common Chemistry |
| InChI | InChI=1S/C7H6Cl2O/c8-7(9)5-3-1-2-4(5)6(7)10/h1,3-5H,2H2 | CAS Common Chemistry |
| InChI Key | InChIKey=JBPBARAOHIDZPU-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 7,7-Dichlorobicyclo[3.2.0]hept-2-en-6-one | CAS Common Chemistry |
| Heavy Atom Count | 10 | RDKit |
| Hydrogen Bond Acceptors | 1 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 0 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 17.07 Ų | RDKit |
| LogP | 1.9353 | RDKit |
| Molar Refractivity | 40.18100000000002 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.5714 | RDKit |
| 0.57 | chempirical lib | |
| Exact Mass | 175.979570172 g/mol | RDKit |
| Boiling Point | 59-60 °C @ 0.5 Torr | CAS Common Chemistry |
Spectral Data
NMR, IR, and Mass spectral data
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.
External Resources
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MW = 177.03 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C7H6Cl2O.
