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Molecule
4-Chloro-1-butene
CAS: 927-73-1 · C4H7Cl
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 927-73-1
- Molecular Formula
- C4H7Cl
- Molecular Mass
- 90.55 g/mol
Identifiers
CAS Registry Number
927-73-1
SMILES
C=CCCCl
InChI Key
WKEVRZCQFQDCIR-UHFFFAOYSA-N
InChI
InChI=1S/C4H7Cl/c1-2-3-4-5/h2H,1,3-4H2
Names and Synonyms
- 4-Chloro-1-butene Synonym
- 3-Butenyl chloride Synonym
- 4-Chloro-1-Butene Synonym
- 1-Butene, 4-chloro- Synonym
- 1-Chloro-3-butene Synonym
- 3-Buten-1-yl chloride Synonym
- Allylcarbinyl chloride Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 90.55 g/mol | CAS Common Chemistry |
| 90.553 g/mol | RDKit | |
| Density | 0.92 g/cm³ | CAS Common Chemistry |
| 0.9211 g/cm3 @ 20 °C | CAS Common Chemistry | |
| Boiling Point | 75 °C | CAS Common Chemistry |
| Canonical SMILES | ClCCC=C | CAS Common Chemistry |
| InChI | InChI=1S/C4H7Cl/c1-2-3-4-5/h2H,1,3-4H2 | CAS Common Chemistry |
| InChI Key | InChIKey=WKEVRZCQFQDCIR-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 4-Chloro-1-butene | CAS Common Chemistry |
| Heavy Atom Count | 5 | 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 | 1.8013 | RDKit |
| Molar Refractivity | 25.53399999999999 cm³/mol | RDKit |
| Ring Count | 0 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.5 | RDKit |
| Exact Mass | 90.023627904 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 |
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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 = 90.55 g/mol; density = 0.920 g/mL. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C4H7Cl.
