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Cyclopentyl Chloroformate
CAS: 50715-28-1 | C6H9ClO2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
50715-28-1
Molecular Formula:
C6H9ClO2
Molecular Mass:
148.59 g/mol
Names and Synonyms:
Cyclopentyl Chloroformate
Carbonochloridic acid, cyclopentyl ester
Formic acid, chloro-, cyclopentyl ester
Cyclopentyl chloroformate
Cyclopentyloxycarbonyl chloride
Cyclopentyl carbonochloridate
Identifiers:
SMILES:
O=C(Cl)OC1CCCC1
InChI:
InChI=1S/C6H9ClO2/c7-6(8)9-5-3-1-2-4-5/h5H,1-4H2
Key Properties
Boiling Point
69.0-70.5 °C @ Press: 25 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 | 148.59 g/mol | CAS Common Chemistry |
| 148.58899999999997 g/mol | RDKit | |
| 148.029107208 g/mol | RDKit | |
| Boiling Point | 69.0-70.5 °C @ Press: 25 Torr | CAS Common Chemistry |
| 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 |
| Molar Refractivity | 34.589999999999996 | RDKit |
