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4-Chloro-2-Butanone
CAS: 6322-49-2 | C4H7ClO
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
6322-49-2
Molecular Formula:
C4H7ClO
Molecular Mass:
106.55 g/mol
Names and Synonyms:
4-Chloro-2-Butanone
2-Butanone, 4-chloro-
4-Chloro-2-butanone
1-Chloro-3-butanone
2-Chloroethyl methyl ketone
β-Chloroethyl methyl ketone
NSC 32104
4-Chlorobutan-2-one
Identifiers:
SMILES:
CC(=O)CCCl
InChI:
InChI=1S/C4H7ClO/c1-4(6)2-3-5/h2-3H2,1H3
Key Properties
Boiling Point
53 °C @ Press: 16 Torr
CAS Common Chemistry
Density
1.07 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 | 106.55 g/mol | CAS Common Chemistry |
| 106.552 g/mol | RDKit | |
| 106.018542524 g/mol | RDKit | |
| Density | 1.07 g/cm³ | CAS Common Chemistry |
| 1.068 g/cm3 @ Temp: 23 °C | CAS Common Chemistry | |
| Boiling Point | 53 °C @ Press: 16 Torr | CAS Common Chemistry |
| Canonical SMILES | O=C(C)CCCl | CAS Common Chemistry |
| InChI | InChI=1S/C4H7ClO/c1-4(6)2-3-5/h2-3H2,1H3 | CAS Common Chemistry |
| InChI Key | InChIKey=MAGOYBJJLVSJIC-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 4-Chloro-2-butanone | CAS Common Chemistry |
| Heavy Atom Count | 6 | RDKit |
| Hydrogen Bond Acceptors | 1 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 2 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 17.07 Ų | RDKit |
| LogP | 1.2043000000000001 | RDKit |
| Molar Refractivity | 26.01799999999999 | RDKit |
