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Molecule
1,3-Dichloro-2-Butene
CAS: 926-57-8 · C4H6Cl2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 926-57-8
- Molecular Formula
- C4H6Cl2
- Molecular Mass
- 125.00 g/mol
Identifiers
CAS Registry Number
926-57-8
SMILES
CC(Cl)=CCCl
InChI Key
WLIADPFXSACYLS-UHFFFAOYSA-N
InChI
InChI=1S/C4H6Cl2/c1-4(6)2-3-5/h2H,3H2,1H3
Names and Synonyms
- 1,3-Dichloro-2-Butene Synonym
- 2-Butene, 1,3-dichloro- Synonym
- 1,3-Dichloro-2-butene Synonym
- NSC 8749 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 | 1.16 g/cm³ | CAS Common Chemistry |
| 1.161 g/cm3 | CAS Common Chemistry | |
| Boiling Point | 131 °C | CAS Common Chemistry |
| Canonical SMILES | ClC(=CCCl)C | CAS Common Chemistry |
| InChI | InChI=1S/C4H6Cl2/c1-4(6)2-3-5/h2H,3H2,1H3 | CAS Common Chemistry |
| InChI Key | InChIKey=WLIADPFXSACYLS-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 1,3-Dichloro-2-butene | CAS Common Chemistry |
| Heavy Atom Count | 6 | 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 | 2.3678 | RDKit |
| 2.58 | chempirical lib | |
| Molar Refractivity | 30.32999999999999 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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1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
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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 = 1.160 g/mL. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C4H6Cl2.
