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Molecule
3-Chloro-1-Butene
CAS: 563-52-0 · C4H7Cl
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 563-52-0
- Molecular Formula
- C4H7Cl
- Molecular Mass
- 90.55 g/mol
Identifiers
CAS Registry Number
563-52-0
SMILES
C=CC(C)Cl
InChI Key
VZGLVCFVUREVDP-UHFFFAOYSA-N
InChI
InChI=1S/C4H7Cl/c1-3-4(2)5/h3-4H,1H2,2H3
Names and Synonyms
- 3-Chloro-1-Butene Synonym
- 1-Butene, 3-chloro- Synonym
- 3-Chloro-1-butene Synonym
- γ-Chloro-α-butylene Synonym
- α-Methallyl chloride Synonym
- α-Methylallyl chloride Synonym
- 1-Methylallyl chloride Synonym
- 2-Chloro-3-butene Synonym
- dl-α-Methallyl chloride Synonym
- (±)-3-Chloro-1-butene Synonym
- 1-Methyl-1-chloro-2-propene Synonym
- NSC 60192 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 | 0.90 g/cm³ | CAS Common Chemistry |
| 0.8978 g/cm3 @ 20 °C | CAS Common Chemistry | |
| Boiling Point | 64.5 °C | CAS Common Chemistry |
| Canonical SMILES | ClC(C=C)C | CAS Common Chemistry |
| InChI | InChI=1S/C4H7Cl/c1-3-4(2)5/h3-4H,1H2,2H3 | CAS Common Chemistry |
| InChI Key | InChIKey=VZGLVCFVUREVDP-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 3-Chloro-1-butene | 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 | 1.7997 | RDKit |
| Molar Refractivity | 25.51199999999999 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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3
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1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
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140
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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 = 0.900 g/mL. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C4H7Cl.
