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1,4-Dichlorobut-2-Ene
CAS: 110-57-6 | C4H6Cl2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
110-57-6
Molecular Formula:
C4H6Cl2
Molecular Weight:
124.998 g/mol
Names and Synonyms:
1,4-Dichlorobut-2-Ene
2-Butene, 1,4-dichloro-, (2E)-
2-Butene, 1,4-dichloro-, (E)-
2-Butene, 1,4-dichloro-, trans-
(2E)-1,4-Dichloro-2-butene
(E)-1,4-Dichloro-2-butene
trans-1,4-Dichloro-2-butene
1,4-Dichloro-trans-2-butene
trans-1,4-Dichlorobuten-2-ene
1,4-Dichloro-2-trans-butene
(2E)-1,4-Dichlorobut-2-ene
Identifiers:
SMILES:
ClC/C=C/CCl
InChI:
InChI=1S/C4H6Cl2/c5-3-1-2-4-6/h1-2H,3-4H2/b2-1+
Spectral Data
NMR, IR, and Mass spectral data
1H NMR
13C NMR
Predicting NMR spectra...
10 ppm
9
8
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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/1,4-Dichlorobut-2-ene None | Legacy Database |
| cas-boiling-point | 155.4 °C None | Legacy Database |
| cas-canonical-smile | ClCC=CCCl None | Legacy Database |
| cas-density | 1.183 g/cm3 @ Temp: 25 °C None | Legacy Database |
| cas-inchi | InChI=1S/C4H6Cl2/c5-3-1-2-4-6/h1-2H,3-4H2/b2-1+ None | Legacy Database |
| cas-inchi-key | InChIKey=FQDIANVAWVHZIR-OWOJBTEDSA-N None | Legacy Database |
| cas-melting-point | 2 °C None | Legacy Database |
| cas-name | trans-1,4-Dichloro-2-butene None | Legacy Database |
| wikipedia-name | 1,4-Dichlorobut-2-ene None | Legacy Database |
Molar
| Property | Value | Source |
|---|---|---|
| Molar Refractivity | 30.57999999999999 | RDKit |
