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1,2-Dichloropentane
CAS: 1674-33-5 | C5H10Cl2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
1674-33-5
Molecular Formula:
C5H10Cl2
Molecular Weight:
141.041 g/mol
Names and Synonyms:
1,2-Dichloropentane
1,2-Dichloro-n-pentane
1,2-Dichloropentane
Pentane, 1,2-dichloro-
Identifiers:
SMILES:
CCCC(Cl)CCl
InChI:
InChI=1S/C5H10Cl2/c1-2-3-5(7)4-6/h5H,2-4H2,1H3
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 | 141.041 g/mol | RDKit |
Exact
| Property | Value | Source |
|---|---|---|
| Exact Molecular Weight | 140.01595568 g/mol | RDKit |
Heavy
| Property | Value | Source |
|---|---|---|
| Heavy Atom Count | 7 count | RDKit |
Hydrogen
| Property | Value | Source |
|---|---|---|
| Hydrogen Bond Acceptors | 0 count | RDKit |
| Hydrogen Bond Donors | 0 count | RDKit |
Rotatable
| Property | Value | Source |
|---|---|---|
| Rotatable Bonds | 3 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 | 2.6327000000000007 | RDKit |
| molecular_mass | 141.04 g/mol | Legacy Database |
| density | 1.08 g/cm³ | Legacy Database |
| cas-boiling-point | 148.3 °C None | Legacy Database |
| cas-canonical-smile | ClCC(Cl)CCC None | Legacy Database |
| cas-density | 1.0767 g/cm3 @ Temp: 25 °C None | Legacy Database |
| cas-inchi | InChI=1S/C5H10Cl2/c1-2-3-5(7)4-6/h5H,2-4H2,1H3 None | Legacy Database |
| cas-inchi-key | InChIKey=PPLBPDUKNRCHGG-UHFFFAOYSA-N None | Legacy Database |
| cas-name | 1,2-Dichloropentane None | Legacy Database |
Molar
| Property | Value | Source |
|---|---|---|
| Molar Refractivity | 35.269 | RDKit |
