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Molecule
Phenacyl Chloride
CAS: 532-27-4 · C8H7ClO
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 532-27-4
- Molecular Formula
- C8H7ClO
- Molecular Mass
- 154.60 g/mol
Identifiers
CAS Registry Number
532-27-4
SMILES
O=C(CCl)c1ccccc1
InChI Key
IMACFCSSMIZSPP-UHFFFAOYSA-N
InChI
InChI=1S/C8H7ClO/c9-6-8(10)7-4-2-1-3-5-7/h1-5H,6H2
Names and Synonyms
- Phenacyl Chloride Synonym
- Ethanone, 2-chloro-1-phenyl- Synonym
- Acetophenone, 2-chloro- Synonym
- Acetophenone, α-chloro- Synonym
- 2-Chloro-1-phenylethanone Synonym
- CAF Synonym
- 2-Chloroacetophenone Synonym
- α-Chloroacetophenone Synonym
- ω-Chloroacetophenone Synonym
- Phenacyl chloride Synonym
- CN Synonym
- Phenyl chloromethyl ketone Synonym
- Chloracetophenone Synonym
- Mace (lacrimator) Synonym
- 1-Phenyl-2-chloro-1-ethanone Synonym
- Chloromethyl phenyl ketone Synonym
- Mace Synonym
- Chloroacetophenone Synonym
- CN (lacrimator) Synonym
- (2-Chloro-1-oxoethyl)benzene Synonym
- Benzoylmethyl chloride Synonym
- CAP Synonym
- 2-Chloro-1-phenyl-1-ethanone Synonym
- NSC 41666 Synonym
- CNB Synonym
- CNC Synonym
- Agent CNB Synonym
- Agent CNC Synonym
- CNB (chemical warfare agent) Synonym
- (Chloroacetyl)benzene Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 154.60 g/mol | CAS Common Chemistry |
| 154.596 g/mol | RDKit | |
| 154.593 g/mol | chempirical lib | |
| Density | 1.32 g/cm³ | CAS Common Chemistry |
| 1.324 g/cm3 @ 15 °C | CAS Common Chemistry | |
| Wikipedia Url | https://en.wikipedia.org/wiki/Phenacyl_chloride | CAS Common Chemistry |
| Boiling Point | 244-245 °C | CAS Common Chemistry |
| Canonical SMILES | O=C(C=1C=CC=CC1)CCl | CAS Common Chemistry |
| InChI | InChI=1S/C8H7ClO/c9-6-8(10)7-4-2-1-3-5-7/h1-5H,6H2 | CAS Common Chemistry |
| InChI Key | InChIKey=IMACFCSSMIZSPP-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 54-59 °C | CAS Common Chemistry |
| Name | 2-Chloroacetophenone | CAS Common Chemistry |
| Phenacyl chloride | CAS Common Chemistry | |
| Heavy Atom Count | 10 | RDKit |
| Hydrogen Bond Acceptors | 1 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 2 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 17.07 Ų | RDKit |
| LogP | 2.1081 | RDKit |
| 2.03 | chempirical lib | |
| Molar Refractivity | 41.49250000000002 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 |
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
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MW = 154.60 g/mol; density = 1.320 g/mL. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C8H7ClO.
