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Molecule
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
Identifiers
CAS Registry Number
142-28-9
SMILES
ClCCCCl
InChI Key
YHRUOJUYPBUZOS-UHFFFAOYSA-N
InChI
InChI=1S/C3H6Cl2/c4-2-1-3-5/h1-3H2
Names and Synonyms
- 1,3-Dichloropropane Systematic Name
- Propane, 1,3-dichloro- Synonym
- 1,3-Dichloropropane Synonym
- Trimethylene dichloride Synonym
- R 270fa Synonym
- NSC 6204 Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 112.99 g/mol | CAS Common Chemistry |
| 112.98700000000001 g/mol | RDKit | |
| 112.987 g/mol | RDKit | |
| 112.981 g/mol | chempirical lib | |
| Density | 1.19 g/cm³ | CAS Common Chemistry |
| 1.1876 g/cm3 @ 20 °C | CAS Common Chemistry | |
| Wikipedia Url | https://en.wikipedia.org/wiki/1,3-Dichloropropane | 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 |
| 1.8541 | RDKit | |
| Molar Refractivity | 26.05699999999999 cm³/mol | RDKit |
| Ring Count | 0 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 1.0 | RDKit |
| Exact Mass | 111.98465555199999 g/mol | RDKit |
| Boiling Point | 120.4 °C @ 760 Torr | CAS Common Chemistry |
Spectral Data
NMR, IR, and Mass spectral data
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.
External Resources
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MW = 112.99 g/mol; density = 1.190 g/mL. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C3H6Cl2.
