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Molecule
Chloroprene
CAS: 126-99-8 · C4H5Cl
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 126-99-8
- Molecular Formula
- C4H5Cl
- Molecular Mass
- 88.54 g/mol
Identifiers
CAS Registry Number
126-99-8
SMILES
C=CC(=C)Cl
InChI Key
YACLQRRMGMJLJV-UHFFFAOYSA-N
InChI
InChI=1S/C4H5Cl/c1-3-4(2)5/h3H,1-2H2
Names and Synonyms
- Chloroprene Common Name
- 1,3-Butadiene, 2-chloro- Synonym
- 2-Chloro-1,3-butadiene Synonym
- Chloroprene Synonym
- 2-Chlorobutadiene Synonym
- β-Chloroprene Synonym
- NSC 18589 Synonym
- 2-Chloro-1,3-buatdiene Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 88.54 g/mol | CAS Common Chemistry |
| 88.537 g/mol | RDKit | |
| 88.534 g/mol | chempirical lib | |
| Density | 0.96 g/cm³ | CAS Common Chemistry |
| 0.956 g/cm3 @ 20 °C | CAS Common Chemistry | |
| Wikipedia Url | https://en.wikipedia.org/wiki/Chloroprene | CAS Common Chemistry |
| Boiling Point | 59.4 °C | CAS Common Chemistry |
| Canonical SMILES | ClC(=C)C=C | CAS Common Chemistry |
| InChI | InChI=1S/C4H5Cl/c1-3-4(2)5/h3H,1-2H2 | CAS Common Chemistry |
| InChI Key | InChIKey=YACLQRRMGMJLJV-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | -130 °C | CAS Common Chemistry |
| Name | Chloroprene | CAS Common Chemistry |
| Heavy Atom Count | 5 | 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 | 1.9248999999999998 | RDKit |
| 1.9249 | RDKit | |
| Molar Refractivity | 25.189999999999994 cm³/mol | RDKit |
| Ring Count | 0 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.0 | RDKit |
| Exact Mass | 88.00797784 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
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.
External Resources
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MW = 88.54 g/mol; density = 0.960 g/mL. Edit any field — others recompute live.
