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Molecule
Allyl Chloroformate
CAS: 2937-50-0 · C4H5ClO2
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 2937-50-0
- Molecular Formula
- C4H5ClO2
- Molecular Mass
- 120.53 g/mol
Identifiers
CAS Registry Number
2937-50-0
SMILES
C=CCOC(=O)Cl
InChI Key
CAEWJEXPFKNBQL-UHFFFAOYSA-N
InChI
InChI=1S/C4H5ClO2/c1-2-3-7-4(5)6/h2H,1,3H2
Names and Synonyms
- Allyl Chloroformate Synonym
- Carbonochloridic acid, 2-propen-1-yl ester Synonym
- Formic acid, chloro-, allyl ester Synonym
- Carbonochloridic acid, 2-propenyl ester Synonym
- Allyl chloroformate Synonym
- Allyl chlorocarbonate Synonym
- Allyloxycarbonyl chloride Synonym
- Chloroformic acid allyl ester Synonym
- Allyl chloridocarbonate Synonym
- 2-Propenyl chloroformate Synonym
- Allyl carbonochloridate Synonym
- 2-Propen-1-yl chloroformate Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 120.53 g/mol | CAS Common Chemistry |
| 120.535 g/mol | RDKit | |
| 120.532 g/mol | chempirical lib | |
| Density | 1.14 g/cm³ | CAS Common Chemistry |
| 1.1394 g/cm3 @ 20 °C | CAS Common Chemistry | |
| Canonical SMILES | O=C(Cl)OCC=C | CAS Common Chemistry |
| InChI | InChI=1S/C4H5ClO2/c1-2-3-7-4(5)6/h2H,1,3H2 | CAS Common Chemistry |
| InChI Key | InChIKey=CAEWJEXPFKNBQL-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | Allyl chloroformate | CAS Common Chemistry |
| Heavy Atom Count | 7 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 2 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 26.3 Ų | RDKit |
| LogP | 1.5478 | RDKit |
| Molar Refractivity | 27.397999999999993 cm³/mol | RDKit |
| Ring Count | 0 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.25 | RDKit |
| Exact Mass | 119.99780708 g/mol | RDKit |
| Boiling Point | 110 °C @ 760 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 = 120.53 g/mol; density = 1.140 g/mL. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C4H5ClO2.
