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Bicyclo[2.2.1]Hept-5-Ene-2-Carbonyl Chloride
CAS: 27063-48-5 | C8H9ClO
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
27063-48-5
Molecular Formula:
C8H9ClO
Molecular Mass:
156.61 g/mol
Names and Synonyms:
Bicyclo[2.2.1]Hept-5-Ene-2-Carbonyl Chloride
Bicyclo[2.2.1]hept-5-ene-2-carbonyl chloride
5-Norbornene-2-carbonyl chloride
2-Norbornene-5-carbonyl chloride
5-Chloroformylbicyclo[2.2.1]hept-2-ene
5-Chloroformylnorbornene
2-Norbornene-5-carboxylic acid chloride
NSC 91503
(5-Bicyclo[2.2.1]hept-5-en-2-yl)carbonyl chloride
5-Norbornene-2-formyl chloride
Identifiers:
SMILES:
O=C(Cl)C1CC2C=CC1C2
InChI:
InChI=1S/C8H9ClO/c9-8(10)7-4-5-1-2-6(7)3-5/h1-2,5-7H,3-4H2
Key Properties
Boiling Point
79-81 °C @ Press: 12 Torr
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 | 156.61 g/mol | CAS Common Chemistry |
| 156.612 g/mol | RDKit | |
| 156.034192588 g/mol | RDKit | |
| Boiling Point | 79-81 °C @ Press: 12 Torr | CAS Common Chemistry |
| 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 | RDKit |
