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3-Chloro-1-Butene
CAS: 563-52-0 | C4H7Cl
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
563-52-0
Molecular Formula:
C4H7Cl
Molecular Weight:
90.553 g/mol
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
Identifiers:
SMILES:
C=CC(C)Cl
InChI:
InChI=1S/C4H7Cl/c1-3-4(2)5/h3-4H,1H2,2H3
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 |
|---|
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
Physical Properties
| Property | Value | Source |
|---|---|---|
| molecular_mass | 90.55 g/mol | Legacy Database |
| density | 0.90 g/cm³ | Legacy Database |
| cas-boiling-point | 64.5 °C None | Legacy Database |
| cas-canonical-smile | ClC(C=C)C None | Legacy Database |
| cas-density | 0.8978 g/cm3 @ Temp: 20 °C None | Legacy Database |
| cas-inchi | InChI=1S/C4H7Cl/c1-3-4(2)5/h3-4H,1H2,2H3 None | Legacy Database |
| cas-inchi-key | InChIKey=VZGLVCFVUREVDP-UHFFFAOYSA-N None | Legacy Database |
| cas-name | 3-Chloro-1-butene None | Legacy Database |
| LogP | 1.7997 | RDKit |
Molecular
| Property | Value | Source |
|---|---|---|
| Molecular Weight | 90.553 g/mol | RDKit |
Exact
| Property | Value | Source |
|---|---|---|
| Exact Molecular Weight | 90.023627904 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 |
Molar
| Property | Value | Source |
|---|---|---|
| Molar Refractivity | 25.51199999999999 | RDKit |