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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 Weight:
154.596 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
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
| Category | Property | Value | Source |
|---|---|---|---|
| Physical Properties | molecular_mass | 154.60 g/mol | Legacy Database |
| density | 1.32 g/cm³ | Legacy Database | |
| wikipedia_url | https://en.wikipedia.org/wiki/Phenacyl_chloride | Legacy Database | |
| cas-boiling-point | 244-245 °C | Legacy Database | |
| cas-canonical-smile | O=C(C=1C=CC=CC1)CCl | Legacy Database | |
| cas-density | 1.324 g/cm3 @ Temp: 15 °C | Legacy Database | |
| cas-inchi | InChI=1S/C8H7ClO/c9-6-8(10)7-4-2-1-3-5-7/h1-5H,6H2 | Legacy Database | |
| cas-inchi-key | InChIKey=IMACFCSSMIZSPP-UHFFFAOYSA-N | Legacy Database | |
| cas-melting-point | 54-59 °C | Legacy Database | |
| cas-name | 2-Chloroacetophenone | Legacy Database | |
| wikipedia-name | Phenacyl chloride | Legacy Database | |
| LogP | 2.1081 | RDKit | |
| Molecular | Molecular Weight | 154.596 g/mol | RDKit |
| Exact | Exact Molecular Weight | 154.018542524 g/mol | RDKit |
| Heavy | Heavy Atom Count | 10 count | RDKit |
| Hydrogen | Hydrogen Bond Acceptors | 1 count | RDKit |
| Hydrogen Bond Donors | 0 count | RDKit | |
| Rotatable | Rotatable Bonds | 2 count | RDKit |
| Aromatic | Aromatic Ring Count | 1 count | RDKit |
| Topological | Topological Polar Surface Area | 17.07 Ų | RDKit |
| Molar | Molar Refractivity | 41.49250000000002 | RDKit |
