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Molecule
Isopropyl Chloroformate
CAS: 108-23-6 · C4H7ClO2
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 108-23-6
- Molecular Formula
- C4H7ClO2
- Molecular Mass
- 122.55 g/mol
Identifiers
CAS Registry Number
108-23-6
SMILES
CC(C)OC(=O)Cl
InChI Key
IVRIRQXJSNCSPQ-UHFFFAOYSA-N
InChI
InChI=1S/C4H7ClO2/c1-3(2)7-4(5)6/h3H,1-2H3
Names and Synonyms
- Isopropyl Chloroformate Common Name
- Carbonochloridic acid, 1-methylethyl ester Synonym
- Formic acid, chloro-, isopropyl ester Synonym
- Isopropyl chlorocarbonate Synonym
- Isopropyl chlorcarbonate Synonym
- Isopropyl chloroformate Synonym
- Chloroformic acid isopropyl ester Synonym
- 2-Propyl chloroformate Synonym
- 1-Methylethyl chloroformate Synonym
- Isopropoxycarbonyl chloride Synonym
- Isopropyl carbonochloridate Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 122.55 g/mol | CAS Common Chemistry |
| 122.551 g/mol | RDKit | |
| 122.548 g/mol | chempirical lib | |
| Density | 1.08 g/cm³ | CAS Common Chemistry |
| 1.08 g/cm3 | CAS Common Chemistry | |
| Canonical SMILES | O=C(Cl)OC(C)C | CAS Common Chemistry |
| InChI | InChI=1S/C4H7ClO2/c1-3(2)7-4(5)6/h3H,1-2H3 | CAS Common Chemistry |
| InChI Key | InChIKey=IVRIRQXJSNCSPQ-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | Isopropyl chloroformate | CAS Common Chemistry |
| Heavy Atom Count | 7 | 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 | 1.7702 | RDKit |
| Molar Refractivity | 27.469999999999988 cm³/mol | RDKit |
| Ring Count | 0 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.75 | RDKit |
| Exact Mass | 122.013457144 g/mol | RDKit |
| Boiling Point | 104.6 °C @ 761 Torr | CAS Common Chemistry |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
9
8
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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 = 122.55 g/mol; density = 1.080 g/mL. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C4H7ClO2.
