Back to Search
Isopropyl Chloroformate
CAS: 108-23-6 | C4H7ClO2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
108-23-6
Molecular Formula:
C4H7ClO2
Molecular Weight:
122.551 g/mol
Names and Synonyms:
Isopropyl Chloroformate
Isopropyl carbonochloridate
Isopropoxycarbonyl chloride
1-Methylethyl chloroformate
2-Propyl chloroformate
Chloroformic acid isopropyl ester
Isopropyl chloroformate
Isopropyl chlorcarbonate
Isopropyl chlorocarbonate
Formic acid, chloro-, isopropyl ester
Carbonochloridic acid, 1-methylethyl ester
Identifiers:
SMILES:
CC(C)OC(=O)Cl
InChI:
InChI=1S/C4H7ClO2/c1-3(2)7-4(5)6/h3H,1-2H3
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
Molecular
| Property | Value | Source |
|---|---|---|
| Molecular Weight | 122.551 g/mol | RDKit |
Exact
| Property | Value | Source |
|---|---|---|
| Exact Molecular Weight | 122.013457144 g/mol | RDKit |
Heavy
| Property | Value | Source |
|---|---|---|
| Heavy Atom Count | 7 count | RDKit |
Hydrogen
| Property | Value | Source |
|---|---|---|
| Hydrogen Bond Acceptors | 2 count | RDKit |
| Hydrogen Bond Donors | 0 count | RDKit |
Rotatable
| Property | Value | Source |
|---|---|---|
| Rotatable Bonds | 1 count | RDKit |
Aromatic
| Property | Value | Source |
|---|---|---|
| Aromatic Ring Count | 0 count | RDKit |
Topological
| Property | Value | Source |
|---|---|---|
| Topological Polar Surface Area | 26.3 Ų | RDKit |
Physical Properties
| Property | Value | Source |
|---|---|---|
| LogP | 1.7702 | RDKit |
| molecular_mass | 122.55 g/mol | Legacy Database |
| density | 1.08 g/cm³ | Legacy Database |
| cas-boiling-point | 104.6 °C @ Press: 761 Torr None | Legacy Database |
| cas-canonical-smile | O=C(Cl)OC(C)C None | Legacy Database |
| cas-density | 1.08 g/cm3 None | Legacy Database |
| cas-inchi | InChI=1S/C4H7ClO2/c1-3(2)7-4(5)6/h3H,1-2H3 None | Legacy Database |
| cas-inchi-key | InChIKey=IVRIRQXJSNCSPQ-UHFFFAOYSA-N None | Legacy Database |
| cas-name | Isopropyl chloroformate None | Legacy Database |
Molar
| Property | Value | Source |
|---|---|---|
| Molar Refractivity | 27.469999999999988 | RDKit |
