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Molecule
Cyclopentanepropanoyl Chloride
CAS: 104-97-2 · C8H13ClO
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 104-97-2
- Molecular Formula
- C8H13ClO
- Molecular Mass
- 160.64 g/mol
Identifiers
CAS Registry Number
104-97-2
SMILES
O=C(Cl)CCC1CCCC1
InChI Key
SZQVEGOXJYTLLB-UHFFFAOYSA-N
InChI
InChI=1S/C8H13ClO/c9-8(10)6-5-7-3-1-2-4-7/h7H,1-6H2
Names and Synonyms
- Cyclopentanepropanoyl Chloride Common Name
- Cyclopentanepropanoyl chloride Synonym
- Cyclopentanepropionyl chloride Synonym
- 3-Cyclopentylpropionyl chloride Synonym
- 3-Cyclopentanepropionyl chloride Synonym
- 3-Cyclopentylpropanoyl chloride Synonym
- 3-Cyclopentylpropionic acid chloride Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 160.64 g/mol | CAS Common Chemistry |
| 160.64399999999998 g/mol | RDKit | |
| 160.644 g/mol | RDKit | |
| 160.641 g/mol | chempirical lib | |
| Canonical SMILES | O=C(Cl)CCC1CCCC1 | CAS Common Chemistry |
| InChI | InChI=1S/C8H13ClO/c9-8(10)6-5-7-3-1-2-4-7/h7H,1-6H2 | CAS Common Chemistry |
| InChI Key | InChIKey=SZQVEGOXJYTLLB-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | Cyclopentanepropanoyl chloride | CAS Common Chemistry |
| Heavy Atom Count | 10 | RDKit |
| Hydrogen Bond Acceptors | 1 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 3 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 17.07 Ų | RDKit |
| LogP | 2.722200000000001 | RDKit |
| 2.7222 | RDKit | |
| Molar Refractivity | 42.052000000000014 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.875 | RDKit |
| 0.88 | chempirical lib | |
| Exact Mass | 160.065492716 g/mol | RDKit |
| Boiling Point | 66 °C @ 1.5 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
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 = 160.64 g/mol. Edit any field — others recompute live.
