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1,3-Dichlorobutane
CAS: 1190-22-3 | C4H8Cl2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
1190-22-3
Molecular Formula:
C4H8Cl2
Molecular Weight:
127.01400000000001 g/mol
Names and Synonyms:
1,3-Dichlorobutane
1,3-Dichlorobutane
Butane, 1,3-dichloro-
Identifiers:
SMILES:
CC(Cl)CCCl
InChI:
InChI=1S/C4H8Cl2/c1-4(6)2-3-5/h4H,2-3H2,1H3
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 |
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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
Molecular
| Property | Value | Source |
|---|---|---|
| Molecular Weight | 127.01400000000001 g/mol | RDKit |
Exact
| Property | Value | Source |
|---|---|---|
| Exact Molecular Weight | 126.00030561599999 g/mol | RDKit |
Heavy
| Property | Value | Source |
|---|---|---|
| Heavy Atom Count | 6 count | RDKit |
Hydrogen
| Property | Value | Source |
|---|---|---|
| Hydrogen Bond Acceptors | 0 count | RDKit |
| Hydrogen Bond Donors | 0 count | RDKit |
Rotatable
| Property | Value | Source |
|---|---|---|
| Rotatable Bonds | 2 count | RDKit |
Aromatic
| Property | Value | Source |
|---|---|---|
| Aromatic Ring Count | 0 count | RDKit |
Topological
| Property | Value | Source |
|---|---|---|
| Topological Polar Surface Area | 0.0 Ų | RDKit |
Physical Properties
| Property | Value | Source |
|---|---|---|
| LogP | 2.2426000000000004 | RDKit |
| molecular_mass | 127.01 g/mol | Legacy Database |
| density | 1.12 g/cm³ | Legacy Database |
| cas-boiling-point | 134 °C None | Legacy Database |
| cas-canonical-smile | ClCCC(Cl)C None | Legacy Database |
| cas-density | 1.1158 g/cm3 @ Temp: 20 °C None | Legacy Database |
| cas-inchi | InChI=1S/C4H8Cl2/c1-4(6)2-3-5/h4H,2-3H2,1H3 None | Legacy Database |
| cas-inchi-key | InChIKey=QBGVARBIQGHVKR-UHFFFAOYSA-N None | Legacy Database |
| cas-name | 1,3-Dichlorobutane None | Legacy Database |
Molar
| Property | Value | Source |
|---|---|---|
| Molar Refractivity | 30.651999999999987 | RDKit |
