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2-Methyl-3-chloro-1-propene
CAS: 563-47-3 | C4H7Cl
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
563-47-3
Molecular Formula:
C4H7Cl
Molecular Weight:
90.553 g/mol
Names and Synonyms:
2-Methyl-3-chloro-1-propene
Synonym
Methallyl Chloride
Synonym
β-Methallyl chloride
Synonym
1-Propene, 3-chloro-2-methyl-
Synonym
Propene, 3-chloro-2-methyl-
Synonym
3-Chloro-2-methyl-1-propene
Synonym
γ-Chloroisobutylene
Synonym
Isobutenyl chloride
Synonym
Methallyl chloride
Synonym
1-Chloro-2-methyl-2-propene
Synonym
2-Methylallyl chloride
Synonym
2-Methyl-2-propenyl chloride
Synonym
3-Chloro-2-methylpropene
Synonym
Methylallyl chloride
Synonym
2-Methallyl chloride
Synonym
2-Methyl-3-chloropropene
Synonym
2-(Chloromethyl)-1-propene
Synonym
NSC 7303
Synonym
Identifiers:
SMILES:
C=C(C)CCl
InChI:
InChI=1S/C4H7Cl/c1-4(2)3-5/h1,3H2,2H3
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 |
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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
Physical Properties
| Property | Value | Source |
|---|---|---|
| molecular_mass | 90.55 g/mol | Legacy Database |
| density | 0.92 g/cm³ | Legacy Database |
| wikipedia_url | https://en.wikipedia.org/wiki/Methallyl_chloride None | Legacy Database |
| cas-boiling-point | 71-72 °C None | Legacy Database |
| cas-canonical-smile | ClCC(=C)C None | Legacy Database |
| cas-density | 0.9165 g/cm3 @ Temp: 20 °C None | Legacy Database |
| cas-inchi | InChI=1S/C4H7Cl/c1-4(2)3-5/h1,3H2,2H3 None | Legacy Database |
| cas-inchi-key | InChIKey=OHXAOPZTJOUYKM-UHFFFAOYSA-N None | Legacy Database |
| cas-melting-point | <-80 °C None | Legacy Database |
| cas-name | 3-Chloro-2-methyl-1-propene None | Legacy Database |
| wikipedia-name | Methallyl chloride None | Legacy Database |
| LogP | 1.8013 | RDKit |
Molecular
| Property | Value | Source |
|---|---|---|
| Molecular Weight | 90.553 g/mol | RDKit |
Exact
| Property | Value | Source |
|---|---|---|
| Exact Molecular Weight | 90.023627904 g/mol | RDKit |
Heavy
| Property | Value | Source |
|---|---|---|
| Heavy Atom Count | 5 count | RDKit |
Hydrogen
| Property | Value | Source |
|---|---|---|
| Hydrogen Bond Acceptors | 0 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 | 0.0 Ų | RDKit |
Molar
| Property | Value | Source |
|---|---|---|
| Molar Refractivity | 25.53399999999999 | RDKit |