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Allyl Chloroformate
CAS: 2937-50-0 | C4H5ClO2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
2937-50-0
Molecular Formula:
C4H5ClO2
Molecular Mass:
120.53 g/mol
Names and Synonyms:
Allyl Chloroformate
Carbonochloridic acid, 2-propen-1-yl ester
Formic acid, chloro-, allyl ester
Carbonochloridic acid, 2-propenyl ester
Allyl chloroformate
Allyl chlorocarbonate
Allyloxycarbonyl chloride
Chloroformic acid allyl ester
Allyl chloridocarbonate
2-Propenyl chloroformate
Allyl carbonochloridate
2-Propen-1-yl chloroformate
Identifiers:
SMILES:
C=CCOC(=O)Cl
InChI:
InChI=1S/C4H5ClO2/c1-2-3-7-4(5)6/h2H,1,3H2
Key Properties
Boiling Point
110 °C @ Press: 760 Torr
CAS Common Chemistry
Density
1.14 g/cm³
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 | 120.53 g/mol | CAS Common Chemistry |
| 120.535 g/mol | RDKit | |
| 119.99780708 g/mol | RDKit | |
| Density | 1.14 g/cm³ | CAS Common Chemistry |
| 1.1394 g/cm3 @ Temp: 20 °C | CAS Common Chemistry | |
| Boiling Point | 110 °C @ Press: 760 Torr | 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 | RDKit |
