Back to Search
Crotyl Chloride
CAS: 591-97-9 | C4H7Cl
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
591-97-9
Molecular Formula:
C4H7Cl
Molecular Weight:
90.553 g/mol
Names and Synonyms:
Crotyl Chloride
Synonym
2-Butene, 1-chloro-
Synonym
1-Chloro-2-butene
Synonym
α-Chloro-β-butylene
Synonym
Crotyl chloride
Synonym
γ-Methallyl chloride
Synonym
γ-Methylallyl chloride
Synonym
2-Butenyl chloride
Synonym
2-Buten-1-yl chloride
Synonym
Identifiers:
SMILES:
CC=CCCl
InChI:
InChI=1S/C4H7Cl/c1-2-3-4-5/h2-3H,4H2,1H3
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 | 0.94 g/cm³ | Legacy Database |
| wikipedia_url | https://en.wikipedia.org/wiki/Crotyl_chloride None | Legacy Database |
| cas-boiling-point | 73 °C None | Legacy Database |
| cas-canonical-smile | ClCC=CC None | Legacy Database |
| cas-density | 0.93764 g/cm3 @ Temp: 20 °C None | Legacy Database |
| cas-inchi | InChI=1S/C4H7Cl/c1-2-3-4-5/h2-3H,4H2,1H3 None | Legacy Database |
| cas-inchi-key | InChIKey=YTKRILODNOEEPX-UHFFFAOYSA-N None | Legacy Database |
| cas-name | Crotyl chloride None | Legacy Database |
| wikipedia-name | Crotyl chloride None | Legacy Database |
| LogP | 1.8013 | 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 | 25.53399999999999 | RDKit |