Back to Search
Molecule
2′-Chloroacetophenone
CAS: 2142-68-9 · C8H7ClO
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 2142-68-9
- Molecular Formula
- C8H7ClO
- Molecular Mass
- 154.60 g/mol
Identifiers
CAS Registry Number
2142-68-9
SMILES
CC(=O)c1ccccc1Cl
InChI Key
ZDOYHCIRUPHUHN-UHFFFAOYSA-N
InChI
InChI=1S/C8H7ClO/c1-6(10)7-4-2-3-5-8(7)9/h2-5H,1H3
Names and Synonyms
- 2′-Chloroacetophenone Synonym
- Ethanone, 1-(2-chlorophenyl)- Synonym
- Acetophenone, 2′-chloro- Synonym
- 1-(2-Chlorophenyl)ethanone Synonym
- o-Chloroacetophenone Synonym
- 2′-Chloroacetophenone Synonym
- o-Chlorophenyl methyl ketone Synonym
- Methyl 2-chlorophenyl ketone Synonym
- 2-Chlorophenyl methyl ketone Synonym
- NSC 405474 Synonym
- 2-Acetylphenyl chloride Synonym
- 2-Chloro-1-acetylbenzene Synonym
- 1-(2-Chlorophenyl)ethan-1-one Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 154.60 g/mol | CAS Common Chemistry |
| 154.59599999999995 g/mol | RDKit | |
| 154.596 g/mol | RDKit | |
| 154.593 g/mol | chempirical lib | |
| Density | 1.19 g/cm³ | CAS Common Chemistry |
| 1.1884 g/cm3 @ 25 °C | CAS Common Chemistry | |
| Canonical SMILES | O=C(C=1C=CC=CC1Cl)C | CAS Common Chemistry |
| InChI | InChI=1S/C8H7ClO/c1-6(10)7-4-2-3-5-8(7)9/h2-5H,1H3 | CAS Common Chemistry |
| InChI Key | InChIKey=ZDOYHCIRUPHUHN-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 25-28 °C @ Solvent: Ethanol | CAS Common Chemistry |
| Name | 2′-Chloroacetophenone | CAS Common Chemistry |
| Heavy Atom Count | 10 | RDKit |
| Hydrogen Bond Acceptors | 1 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 1 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 17.07 Ų | RDKit |
| LogP | 2.542600000000001 | RDKit |
| 2.5426 | RDKit | |
| Molar Refractivity | 41.45650000000002 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.125 | RDKit |
| 0.12 | chempirical lib | |
| Exact Mass | 154.018542524 g/mol | RDKit |
| Boiling Point | 227-278 °C @ 788 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
Convert
Quick conversion
MW = 154.60 g/mol; density = 1.190 g/mL. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C8H7ClO.
