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Cyclohexyl Carbonochloridate
CAS: 13248-54-9 | C7H11ClO2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
13248-54-9
Molecular Formula:
C7H11ClO2
Molecular Mass:
162.62 g/mol
Names and Synonyms:
Cyclohexyl Carbonochloridate
Carbonochloridic acid, cyclohexyl ester
Formic acid, chloro-, cyclohexyl ester
Cyclohexyl carbonochloridate
Chloroformic acid cyclohexyl ester
Cyclohexyl chloroformate
(Cyclohexyloxy)carbonyl chloride
Identifiers:
SMILES:
O=C(Cl)OC1CCCCC1
InChI:
InChI=1S/C7H11ClO2/c8-7(9)10-6-4-2-1-3-5-6/h6H,1-5H2
Key Properties
Boiling Point
78-83 °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 | 162.62 g/mol | CAS Common Chemistry |
| 162.61599999999996 g/mol | RDKit | |
| 162.044757272 g/mol | RDKit | |
| Boiling Point | 78-83 °C @ Press: 12 Torr | CAS Common Chemistry |
| Canonical SMILES | O=C(Cl)OC1CCCCC1 | CAS Common Chemistry |
| InChI | InChI=1S/C7H11ClO2/c8-7(9)10-6-4-2-1-3-5-6/h6H,1-5H2 | CAS Common Chemistry |
| InChI Key | InChIKey=IWVJLGPDBXCTDA-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | Cyclohexyl carbonochloridate | CAS Common Chemistry |
| Heavy Atom Count | 10 | 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 | 2.6945000000000006 | RDKit |
| Molar Refractivity | 39.20700000000001 | RDKit |
