Back to Search
1,3-Dichloropropane
CAS: 142-28-9 | C3H6Cl2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
142-28-9
Molecular Formula:
C3H6Cl2
Molecular Weight:
112.98700000000001 g/mol
Names and Synonyms:
1,3-Dichloropropane
NSC 6204
R 270fa
Trimethylene dichloride
1,3-Dichloropropane
Propane, 1,3-dichloro-
Identifiers:
SMILES:
ClCCCCl
InChI:
InChI=1S/C3H6Cl2/c4-2-1-3-5/h1-3H2
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 | 112.99 g/mol | Legacy Database |
| density | 1.19 g/cm³ | Legacy Database |
| wikipedia_url | https://en.wikipedia.org/wiki/1,3-Dichloropropane None | Legacy Database |
| cas-boiling-point | 120.4 °C @ Press: 760 Torr None | Legacy Database |
| cas-canonical-smile | ClCCCCl None | Legacy Database |
| cas-density | 1.1876 g/cm3 @ Temp: 20 °C None | Legacy Database |
| cas-inchi | InChI=1S/C3H6Cl2/c4-2-1-3-5/h1-3H2 None | Legacy Database |
| cas-inchi-key | InChIKey=YHRUOJUYPBUZOS-UHFFFAOYSA-N None | Legacy Database |
| cas-melting-point | -99.5 °C None | Legacy Database |
| cas-name | 1,3-Dichloropropane None | Legacy Database |
| wikipedia-name | 1,3-Dichloropropane None | Legacy Database |
| LogP | 1.8540999999999999 | RDKit |
Molecular
| Property | Value | Source |
|---|---|---|
| Molecular Weight | 112.98700000000001 g/mol | RDKit |
Exact
| Property | Value | Source |
|---|---|---|
| Exact Molecular Weight | 111.98465555199999 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 | 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 |
Molar
| Property | Value | Source |
|---|---|---|
| Molar Refractivity | 26.05699999999999 | RDKit |
