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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 Mass:
90.55 g/mol
Names and Synonyms:
Crotyl Chloride
2-Butene, 1-chloro-
1-Chloro-2-butene
α-Chloro-β-butylene
Crotyl chloride
γ-Methallyl chloride
γ-Methylallyl chloride
2-Butenyl chloride
2-Buten-1-yl chloride
Identifiers:
SMILES:
CC=CCCl
InChI:
InChI=1S/C4H7Cl/c1-2-3-4-5/h2-3H,4H2,1H3
Key Properties
Boiling Point
73 °C
CAS Common Chemistry
Density
0.94 g/cm³
CAS Common Chemistry
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
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 90.55 g/mol | CAS Common Chemistry |
| 90.553 g/mol | RDKit | |
| 90.023627904 g/mol | RDKit | |
| Density | 0.94 g/cm³ | CAS Common Chemistry |
| 0.93764 g/cm3 @ Temp: 20 °C | CAS Common Chemistry | |
| Wikipedia Url | https://en.wikipedia.org/wiki/Crotyl_chloride | CAS Common Chemistry |
| Boiling Point | 73 °C | CAS Common Chemistry |
| Canonical SMILES | ClCC=CC | CAS Common Chemistry |
| InChI | InChI=1S/C4H7Cl/c1-2-3-4-5/h2-3H,4H2,1H3 | CAS Common Chemistry |
| InChI Key | InChIKey=YTKRILODNOEEPX-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | Crotyl chloride | 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 | 1.8013 | RDKit |
| Molar Refractivity | 25.53399999999999 | RDKit |
