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Molecule
4-Chloro-2-Butanone
CAS: 6322-49-2 · C4H7ClO
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 6322-49-2
- Molecular Formula
- C4H7ClO
- Molecular Mass
- 106.55 g/mol
Identifiers
CAS Registry Number
6322-49-2
SMILES
CC(=O)CCCl
InChI Key
MAGOYBJJLVSJIC-UHFFFAOYSA-N
InChI
InChI=1S/C4H7ClO/c1-4(6)2-3-5/h2-3H2,1H3
Names and Synonyms
- 4-Chloro-2-Butanone Systematic Name
- 2-Butanone, 4-chloro- Synonym
- 4-Chloro-2-butanone Synonym
- 1-Chloro-3-butanone Synonym
- 2-Chloroethyl methyl ketone Synonym
- β-Chloroethyl methyl ketone Synonym
- NSC 32104 Synonym
- 4-Chlorobutan-2-one Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 106.55 g/mol | CAS Common Chemistry |
| 106.552 g/mol | RDKit | |
| 106.549 g/mol | chempirical lib | |
| Density | 1.07 g/cm³ | CAS Common Chemistry |
| 1.068 g/cm3 @ 23 °C | 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 |
| 1.2043 | RDKit | |
| Molar Refractivity | 26.01799999999999 cm³/mol | RDKit |
| Ring Count | 0 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.75 | RDKit |
| Exact Mass | 106.018542524 g/mol | RDKit |
| Boiling Point | 53 °C @ 16 Torr | CAS Common Chemistry |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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8
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4
3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
140
120
100
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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 = 106.55 g/mol; density = 1.070 g/mL. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C4H7ClO.
