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Molecule
Bicyclo[2.2.1]Hept-5-Ene-2-Carbonyl Chloride
CAS: 27063-48-5 · C8H9ClO
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 27063-48-5
- Molecular Formula
- C8H9ClO
- Molecular Mass
- 156.61 g/mol
Identifiers
CAS Registry Number
27063-48-5
SMILES
O=C(Cl)C1CC2C=CC1C2
InChI Key
HXYXVFUUHSZSNV-UHFFFAOYSA-N
InChI
InChI=1S/C8H9ClO/c9-8(10)7-4-5-1-2-6(7)3-5/h1-2,5-7H,3-4H2
Names and Synonyms
- Bicyclo[2.2.1]Hept-5-Ene-2-Carbonyl Chloride Common Name
- Bicyclo[2.2.1]hept-5-ene-2-carbonyl chloride Synonym
- 5-Norbornene-2-carbonyl chloride Synonym
- 2-Norbornene-5-carbonyl chloride Synonym
- 5-Chloroformylbicyclo[2.2.1]hept-2-ene Synonym
- 5-Chloroformylnorbornene Synonym
- 2-Norbornene-5-carboxylic acid chloride Synonym
- NSC 91503 Synonym
- (5-Bicyclo[2.2.1]hept-5-en-2-yl)carbonyl chloride Synonym
- 5-Norbornene-2-formyl chloride Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 156.61 g/mol | CAS Common Chemistry |
| 156.612 g/mol | RDKit | |
| 156.609 g/mol | chempirical lib | |
| Canonical SMILES | O=C(Cl)C1CC2C=CC1C2 | CAS Common Chemistry |
| InChI | InChI=1S/C8H9ClO/c9-8(10)7-4-5-1-2-6(7)3-5/h1-2,5-7H,3-4H2 | CAS Common Chemistry |
| InChI Key | InChIKey=HXYXVFUUHSZSNV-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | Bicyclo[2.2.1]hept-5-ene-2-carbonyl chloride | CAS Common Chemistry |
| Heavy Atom Count | 10 | RDKit |
| Hydrogen Bond Acceptors | 1 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 1 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 17.07 Ų | RDKit |
| LogP | 1.964 | RDKit |
| Molar Refractivity | 39.70400000000001 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.625 | RDKit |
| 0.62 | chempirical lib | |
| Exact Mass | 156.034192588 g/mol | RDKit |
| Boiling Point | 79-81 °C @ 12 Torr | CAS Common Chemistry |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
9
8
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5
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3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
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120
100
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40
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 = 156.61 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C8H9ClO.
