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1,5-Dichloro-3-Pentanone
CAS: 3592-25-4 | C5H8Cl2O
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
3592-25-4
Molecular Formula:
C5H8Cl2O
Molecular Mass:
155.02 g/mol
Names and Synonyms:
1,5-Dichloro-3-Pentanone
3-Pentanone, 1,5-dichloro-
1,5-Dichloro-3-pentanone
Bis(2-chloroethyl) ketone
Identifiers:
SMILES:
O=C(CCCl)CCCl
InChI:
InChI=1S/C5H8Cl2O/c6-3-1-5(8)2-4-7/h1-4H2
Key Properties
Boiling Point
74 °C @ Press: 0.8 Torr
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 | 155.02 g/mol | CAS Common Chemistry |
| 155.024 g/mol | RDKit | |
| 153.995220236 g/mol | RDKit | |
| Boiling Point | 74 °C @ Press: 0.8 Torr | CAS Common Chemistry |
| Canonical SMILES | O=C(CCCl)CCCl | CAS Common Chemistry |
| InChI | InChI=1S/C5H8Cl2O/c6-3-1-5(8)2-4-7/h1-4H2 | CAS Common Chemistry |
| InChI Key | InChIKey=LYJQMHVYFFZQGY-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 1,5-Dichloro-3-pentanone | CAS Common Chemistry |
| Heavy Atom Count | 8 | RDKit |
| Hydrogen Bond Acceptors | 1 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 4 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 17.07 Ų | RDKit |
| LogP | 1.8133 | RDKit |
| Molar Refractivity | 35.681000000000004 | RDKit |
