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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 Mass:
112.99 g/mol
Names and Synonyms:
1,3-Dichloropropane
Propane, 1,3-dichloro-
1,3-Dichloropropane
Trimethylene dichloride
R 270fa
NSC 6204
Identifiers:
SMILES:
ClCCCCl
InChI:
InChI=1S/C3H6Cl2/c4-2-1-3-5/h1-3H2
Key Properties
Boiling Point
120.4 °C @ Press: 760 Torr
CAS Common Chemistry
Melting Point
-99.5 °C
CAS Common Chemistry
Density
1.19 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 | 112.99 g/mol | CAS Common Chemistry |
| 112.98700000000001 g/mol | RDKit | |
| 111.98465555199999 g/mol | RDKit | |
| Density | 1.19 g/cm³ | CAS Common Chemistry |
| 1.1876 g/cm3 @ Temp: 20 °C | CAS Common Chemistry | |
| Wikipedia Url | https://en.wikipedia.org/wiki/1,3-Dichloropropane | CAS Common Chemistry |
| Boiling Point | 120.4 °C @ Press: 760 Torr | CAS Common Chemistry |
| Canonical SMILES | ClCCCCl | CAS Common Chemistry |
| InChI | InChI=1S/C3H6Cl2/c4-2-1-3-5/h1-3H2 | CAS Common Chemistry |
| InChI Key | InChIKey=YHRUOJUYPBUZOS-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | -99.5 °C | CAS Common Chemistry |
| Name | 1,3-Dichloropropane | 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 | 1.8540999999999999 | RDKit |
| Molar Refractivity | 26.05699999999999 | RDKit |
