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Chloroprene
CAS: 126-99-8 | C4H5Cl
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
126-99-8
Molecular Formula:
C4H5Cl
Molecular Weight:
88.537 g/mol
Names and Synonyms:
Chloroprene
Common Name
2-Chloro-1,3-buatdiene
Synonym
NSC 18589
Synonym
β-Chloroprene
Synonym
2-Chlorobutadiene
Synonym
Chloroprene
Synonym
2-Chloro-1,3-butadiene
Synonym
1,3-Butadiene, 2-chloro-
Synonym
Identifiers:
SMILES:
C=CC(=C)Cl
InChI:
InChI=1S/C4H5Cl/c1-3-4(2)5/h3H,1-2H2
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 |
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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 | 88.537 g/mol | RDKit |
Exact
| Property | Value | Source |
|---|---|---|
| Exact Molecular Weight | 88.00797784 g/mol | RDKit |
Heavy
| Property | Value | Source |
|---|---|---|
| Heavy Atom Count | 5 count | RDKit |
Hydrogen
| Property | Value | Source |
|---|---|---|
| Hydrogen Bond Acceptors | 0 count | RDKit |
| Hydrogen Bond Donors | 0 count | RDKit |
Rotatable
| Property | Value | Source |
|---|---|---|
| Rotatable Bonds | 1 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 | 1.9248999999999998 | RDKit |
| molecular_mass | 88.54 g/mol | Legacy Database |
| density | 0.96 g/cm³ | Legacy Database |
| wikipedia_url | https://en.wikipedia.org/wiki/Chloroprene None | Legacy Database |
| cas-boiling-point | 59.4 °C None | Legacy Database |
| cas-canonical-smile | ClC(=C)C=C None | Legacy Database |
| cas-density | 0.956 g/cm3 @ Temp: 20 °C None | Legacy Database |
| cas-inchi | InChI=1S/C4H5Cl/c1-3-4(2)5/h3H,1-2H2 None | Legacy Database |
| cas-inchi-key | InChIKey=YACLQRRMGMJLJV-UHFFFAOYSA-N None | Legacy Database |
| cas-melting-point | -130 °C None | Legacy Database |
| cas-name | Chloroprene None | Legacy Database |
| wikipedia-name | Chloroprene None | Legacy Database |
Molar
| Property | Value | Source |
|---|---|---|
| Molar Refractivity | 25.189999999999994 | RDKit |