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1,1-Bis(Chloromethyl)Ethylene
CAS: 1871-57-4 | C4H6Cl2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
1871-57-4
Molecular Formula:
C4H6Cl2
Molecular Weight:
124.998 g/mol
Names and Synonyms:
1,1-Bis(Chloromethyl)Ethylene
1,1-Bis(chloromethyl)ethylene
2-Methylenepropane-1,3-dichloride
2-Methylene-1,3-dichloropropane
3-Chloro-2-(chloromethyl)-1-propene
2-Chloromethyl-2-propenyl chloride
2-(Chloromethyl)allyl chloride
1,3-Dichloro-2-methylenepropane
3-Chloro-2-(chloromethyl)propene
2-Chloromethyl-3-chloropropene
1-Propene, 3-chloro-2-(chloromethyl)-
NSC 88138
2-Chloromethyl-3-chloro-1-propene
1,1-Bis(chloromethyl)ethene
Propene, 3-chloro-2-(chloromethyl)-
Identifiers:
SMILES:
C=C(CCl)CCl
InChI:
InChI=1S/C4H6Cl2/c1-4(2-5)3-6/h1-3H2
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
Molecular
| Property | Value | Source |
|---|---|---|
| Molecular Weight | 124.998 g/mol | RDKit |
Exact
| Property | Value | Source |
|---|---|---|
| Exact Molecular Weight | 123.98465555199999 g/mol | RDKit |
Heavy
| Property | Value | Source |
|---|---|---|
| Heavy Atom Count | 6 count | RDKit |
Hydrogen
| Property | Value | Source |
|---|---|---|
| Hydrogen Bond Acceptors | 0 count | RDKit |
| Hydrogen Bond Donors | 0 count | RDKit |
Rotatable
| Property | Value | Source |
|---|---|---|
| Rotatable Bonds | 2 count | RDKit |
Aromatic
| Property | Value | Source |
|---|---|---|
| Aromatic Ring Count | 0 count | RDKit |
Topological
| Property | Value | Source |
|---|---|---|
| Topological Polar Surface Area | 0.0 Ų | RDKit |
Physical Properties
| Property | Value | Source |
|---|---|---|
| LogP | 2.0202 | RDKit |
| molecular_mass | 125.00 g/mol | Legacy Database |
| density | 1.18 g/cm³ | Legacy Database |
| wikipedia_url | https://en.wikipedia.org/wiki/1,1-Bis(chloromethyl)ethylene None | Legacy Database |
| cas-boiling-point | 138 °C None | Legacy Database |
| cas-canonical-smile | ClCC(=C)CCl None | Legacy Database |
| cas-density | 1.1782 g/cm3 @ Temp: 20 °C None | Legacy Database |
| cas-inchi | InChI=1S/C4H6Cl2/c1-4(2-5)3-6/h1-3H2 None | Legacy Database |
| cas-inchi-key | InChIKey=XJFZOSUFGSANIF-UHFFFAOYSA-N None | Legacy Database |
| cas-melting-point | -14 °C None | Legacy Database |
| cas-name | 3-Chloro-2-(chloromethyl)-1-propene None | Legacy Database |
| wikipedia-name | 1,1-Bis(chloromethyl)ethylene None | Legacy Database |
Molar
| Property | Value | Source |
|---|---|---|
| Molar Refractivity | 30.57999999999999 | RDKit |
