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Molecule
Cyclopentyl Chloroformate
CAS: 50715-28-1 · C6H9ClO2
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 50715-28-1
- Molecular Formula
- C6H9ClO2
- Molecular Mass
- 148.59 g/mol
Identifiers
CAS Registry Number
50715-28-1
SMILES
O=C(Cl)OC1CCCC1
InChI Key
ZFQCRLNKHHXELH-UHFFFAOYSA-N
InChI
InChI=1S/C6H9ClO2/c7-6(8)9-5-3-1-2-4-5/h5H,1-4H2
Names and Synonyms
- Cyclopentyl Chloroformate Synonym
- Carbonochloridic acid, cyclopentyl ester Synonym
- Formic acid, chloro-, cyclopentyl ester Synonym
- Cyclopentyl chloroformate Synonym
- Cyclopentyloxycarbonyl chloride Synonym
- Cyclopentyl carbonochloridate Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 148.59 g/mol | CAS Common Chemistry |
| 148.58899999999997 g/mol | RDKit | |
| 148.589 g/mol | RDKit | |
| 148.586 g/mol | chempirical lib | |
| Canonical SMILES | O=C(Cl)OC1CCCC1 | CAS Common Chemistry |
| InChI | InChI=1S/C6H9ClO2/c7-6(8)9-5-3-1-2-4-5/h5H,1-4H2 | CAS Common Chemistry |
| InChI Key | InChIKey=ZFQCRLNKHHXELH-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | Cyclopentyl chloroformate | CAS Common Chemistry |
| Heavy Atom Count | 9 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 1 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 26.3 Ų | RDKit |
| LogP | 2.3044000000000002 | RDKit |
| 2.3044 | RDKit | |
| Molar Refractivity | 34.589999999999996 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.8333 | RDKit |
| 0.83 | chempirical lib | |
| Exact Mass | 148.029107208 g/mol | RDKit |
| Boiling Point | 69.0-70.5 °C @ 25 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 = 148.59 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C6H9ClO2.
