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Molecule
1-Methylethenyl Carbonochloridate
CAS: 57933-83-2 · C4H5ClO2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 57933-83-2
- Molecular Formula
- C4H5ClO2
- Molecular Mass
- 120.53 g/mol
Identifiers
CAS Registry Number
57933-83-2
SMILES
C=C(C)OC(=O)Cl
InChI Key
AMMGCGVWJMRTQI-UHFFFAOYSA-N
InChI
InChI=1S/C4H5ClO2/c1-3(2)7-4(5)6/h1H2,2H3
Names and Synonyms
- 1-Methylethenyl Carbonochloridate Systematic Name
- Carbonochloridic acid, 1-methylethenyl ester Synonym
- 1-Methylethenyl carbonochloridate Synonym
- Isopropenyl chloroformate Synonym
- Prop-1-en-2-yl carbonochloridate 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 | |
| Boiling Point | 102 °C | CAS Common Chemistry |
| Canonical SMILES | O=C(Cl)OC(=C)C | CAS Common Chemistry |
| InChI | InChI=1S/C4H5ClO2/c1-3(2)7-4(5)6/h1H2,2H3 | CAS Common Chemistry |
| InChI Key | InChIKey=AMMGCGVWJMRTQI-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 1-Methylethenyl carbonochloridate | 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 | 1.8954 | RDKit |
| Molar Refractivity | 27.147999999999993 cm³/mol | RDKit |
| Ring Count | 0 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.25 | RDKit |
| Exact Mass | 119.99780708 g/mol | RDKit |
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 = 120.53 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C4H5ClO2.
