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Methallyl Chloride
CAS: 563-47-3 | C4H7Cl
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
563-47-3
Molecular Formula:
C4H7Cl
Molecular Mass:
90.55 g/mol
Names and Synonyms:
Methallyl Chloride
β-Methallyl chloride
2-Methyl-3-chloro-1-propene
1-Propene, 3-chloro-2-methyl-
Propene, 3-chloro-2-methyl-
3-Chloro-2-methyl-1-propene
γ-Chloroisobutylene
Isobutenyl chloride
Methallyl chloride
1-Chloro-2-methyl-2-propene
2-Methylallyl chloride
2-Methyl-2-propenyl chloride
3-Chloro-2-methylpropene
Methylallyl chloride
2-Methallyl chloride
2-Methyl-3-chloropropene
2-(Chloromethyl)-1-propene
NSC 7303
Identifiers:
SMILES:
C=C(C)CCl
InChI:
InChI=1S/C4H7Cl/c1-4(2)3-5/h1,3H2,2H3
Key Properties
Boiling Point
71-72 °C
CAS Common Chemistry
Melting Point
<-80 °C
CAS Common Chemistry
Density
0.92 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 | 90.55 g/mol | CAS Common Chemistry |
| 90.553 g/mol | RDKit | |
| 90.023627904 g/mol | RDKit | |
| Density | 0.92 g/cm³ | CAS Common Chemistry |
| 0.9165 g/cm3 @ Temp: 20 °C | CAS Common Chemistry | |
| Wikipedia Url | https://en.wikipedia.org/wiki/Methallyl_chloride | CAS Common Chemistry |
| Boiling Point | 71-72 °C | CAS Common Chemistry |
| Canonical SMILES | ClCC(=C)C | CAS Common Chemistry |
| InChI | InChI=1S/C4H7Cl/c1-4(2)3-5/h1,3H2,2H3 | CAS Common Chemistry |
| InChI Key | InChIKey=OHXAOPZTJOUYKM-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | <-80 °C | CAS Common Chemistry |
| Name | 3-Chloro-2-methyl-1-propene | CAS Common Chemistry |
| Methallyl chloride | CAS Common Chemistry | |
| Heavy Atom Count | 5 | RDKit |
| Hydrogen Bond Acceptors | 0 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 1 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 0.0 Ų | RDKit |
| LogP | 1.8013 | RDKit |
| Molar Refractivity | 25.53399999999999 | RDKit |
