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Molecule
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 Mass
- 125.00 g/mol
Identifiers
CAS Registry Number
1871-57-4
SMILES
C=C(CCl)CCl
InChI Key
XJFZOSUFGSANIF-UHFFFAOYSA-N
InChI
InChI=1S/C4H6Cl2/c1-4(2-5)3-6/h1-3H2
Names and Synonyms
- 1,1-Bis(Chloromethyl)Ethylene Systematic Name
- 1-Propene, 3-chloro-2-(chloromethyl)- Synonym
- Propene, 3-chloro-2-(chloromethyl)- Synonym
- 3-Chloro-2-(chloromethyl)-1-propene Synonym
- 2-Chloromethyl-3-chloropropene Synonym
- 3-Chloro-2-(chloromethyl)propene Synonym
- 2-Methylene-1,3-dichloropropane Synonym
- 1,3-Dichloro-2-methylenepropane Synonym
- 2-Methylenepropane-1,3-dichloride Synonym
- 1,1-Bis(chloromethyl)ethene Synonym
- 2-Chloromethyl-3-chloro-1-propene Synonym
- 2-(Chloromethyl)allyl chloride Synonym
- 2-Chloromethyl-2-propenyl chloride Synonym
- NSC 88138 Synonym
- 1,1-Bis(chloromethyl)ethylene Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 125.00 g/mol | CAS Common Chemistry |
| 124.998 g/mol | RDKit | |
| 124.992 g/mol | chempirical lib | |
| Density | 1.18 g/cm³ | CAS Common Chemistry |
| 1.1782 g/cm3 @ 20 °C | CAS Common Chemistry | |
| Wikipedia Url | https://en.wikipedia.org/wiki/1,1-Bis(chloromethyl)ethylene | CAS Common Chemistry |
| Boiling Point | 138 °C | CAS Common Chemistry |
| Canonical SMILES | ClCC(=C)CCl | CAS Common Chemistry |
| InChI | InChI=1S/C4H6Cl2/c1-4(2-5)3-6/h1-3H2 | CAS Common Chemistry |
| InChI Key | InChIKey=XJFZOSUFGSANIF-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | -14 °C | CAS Common Chemistry |
| Name | 3-Chloro-2-(chloromethyl)-1-propene | CAS Common Chemistry |
| Heavy Atom Count | 6 | RDKit |
| Hydrogen Bond Acceptors | 0 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 2 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 0.0 Ų | RDKit |
| LogP | 2.0202 | RDKit |
| Molar Refractivity | 30.57999999999999 cm³/mol | RDKit |
| Ring Count | 0 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.5 | RDKit |
| Exact Mass | 123.98465555199999 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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2
1
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| Shift (ppm) | Multiplicity | Integration | Assignment |
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200 ppm
180
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140
120
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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.
External Resources
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MW = 125.00 g/mol; density = 1.180 g/mL. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C4H6Cl2.
