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Phenacyl Chloride
CAS: 532-27-4 | C8H7ClO
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
532-27-4
Molecular Formula:
C8H7ClO
Molecular Mass:
154.60 g/mol
Names and Synonyms:
Phenacyl Chloride
Ethanone, 2-chloro-1-phenyl-
Acetophenone, 2-chloro-
Acetophenone, α-chloro-
2-Chloro-1-phenylethanone
CAF
2-Chloroacetophenone
α-Chloroacetophenone
ω-Chloroacetophenone
Phenacyl chloride
CN
Phenyl chloromethyl ketone
Chloracetophenone
Mace (lacrimator)
1-Phenyl-2-chloro-1-ethanone
Chloromethyl phenyl ketone
Mace
Chloroacetophenone
CN (lacrimator)
(2-Chloro-1-oxoethyl)benzene
Benzoylmethyl chloride
CAP
2-Chloro-1-phenyl-1-ethanone
NSC 41666
CNB
CNC
Agent CNB
Agent CNC
CNB (chemical warfare agent)
(Chloroacetyl)benzene
Identifiers:
SMILES:
O=C(CCl)c1ccccc1
InChI:
InChI=1S/C8H7ClO/c9-6-8(10)7-4-2-1-3-5-7/h1-5H,6H2
Key Properties
Boiling Point
244-245 °C
CAS Common Chemistry
Melting Point
54-59 °C
CAS Common Chemistry
Density
1.32 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 | 154.60 g/mol | CAS Common Chemistry |
| 154.596 g/mol | RDKit | |
| 154.018542524 g/mol | RDKit | |
| Density | 1.32 g/cm³ | CAS Common Chemistry |
| 1.324 g/cm3 @ Temp: 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 |
| Molar Refractivity | 41.49250000000002 | RDKit |
