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4-Chloro-1-Butene
CAS: 927-73-1 | C4H7Cl
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
927-73-1
Molecular Formula:
C4H7Cl
Molecular Mass:
90.55 g/mol
Names and Synonyms:
4-Chloro-1-Butene
1-Butene, 4-chloro-
4-Chloro-1-butene
3-Butenyl chloride
1-Chloro-3-butene
3-Buten-1-yl chloride
Allylcarbinyl chloride
Identifiers:
SMILES:
C=CCCCl
InChI:
InChI=1S/C4H7Cl/c1-2-3-4-5/h2H,1,3-4H2
Key Properties
Boiling Point
75 °C
CAS Common Chemistry
Density
0.92 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 | 0.92 g/cm³ | CAS Common Chemistry |
| 0.9211 g/cm3 @ Temp: 20 °C | CAS Common Chemistry | |
| Boiling Point | 75 °C | CAS Common Chemistry |
| Canonical SMILES | ClCCC=C | CAS Common Chemistry |
| InChI | InChI=1S/C4H7Cl/c1-2-3-4-5/h2H,1,3-4H2 | CAS Common Chemistry |
| InChI Key | InChIKey=WKEVRZCQFQDCIR-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 4-Chloro-1-butene | CAS Common Chemistry |
| Heavy Atom Count | 5 | RDKit |
| Hydrogen Bond Acceptors | 0 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 2 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 0.0 Ų | RDKit |
| LogP | 1.8013 | RDKit |
| Molar Refractivity | 25.53399999999999 | RDKit |
