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(2E)-1-Chloro-2-Butene
CAS: 4894-61-5 | C4H7Cl
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
4894-61-5
Molecular Formula:
C4H7Cl
Molecular Mass:
90.55 g/mol
Names and Synonyms:
(2E)-1-Chloro-2-Butene
2-Butene, 1-chloro-, (2E)-
2-Butene, 1-chloro-, (E)-
2-Butene, 1-chloro-, trans-
(2E)-1-Chloro-2-butene
trans-Crotyl chloride
trans-γ-Methallyl chloride
trans-1-Chloro-2-butene
(E)-1-Chloro-2-butene
trans-But-2-enyl chloride
(E)-Crotyl chloride
(E)-2-Butenyl chloride
trans-4-Chloro-2-butene
(E)-1-Chlorobut-2-ene
Identifiers:
SMILES:
C/C=C/CCl
InChI:
InChI=1S/C4H7Cl/c1-2-3-4-5/h2-3H,4H2,1H3/b3-2+
Key Properties
Boiling Point
85 °C
CAS Common Chemistry
Density
0.93 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 | 0.93 g/cm³ | CAS Common Chemistry |
| 0.9295 g/cm3 @ Temp: 20 °C | CAS Common Chemistry | |
| Boiling Point | 85 °C | CAS Common Chemistry |
| Canonical SMILES | ClCC=CC | CAS Common Chemistry |
| InChI | InChI=1S/C4H7Cl/c1-2-3-4-5/h2-3H,4H2,1H3/b3-2+ | CAS Common Chemistry |
| InChI Key | InChIKey=YTKRILODNOEEPX-NSCUHMNNSA-N | CAS Common Chemistry |
| Name | (2E)-1-Chloro-2-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 | 1.8013 | RDKit |
| Molar Refractivity | 25.53399999999999 | RDKit |
