Back to Search
Α-Chlorobenzeneacetyl Chloride
CAS: 2912-62-1 | C8H6Cl2O
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
2912-62-1
Molecular Formula:
C8H6Cl2O
Molecular Mass:
189.04 g/mol
Names and Synonyms:
Α-Chlorobenzeneacetyl Chloride
Benzeneacetyl chloride, α-chloro-
Acetyl chloride, chlorophenyl-
α-Chlorobenzeneacetyl chloride
2-Chloro-2-phenylacetyl chloride
Chlorophenylacetyl chloride
α-Chlorophenylacetyl chloride
α-Chloro-α-phenylacetyl chloride
Phenyl(chloro)acetyl chloride
(±)-2-Chloro-2-phenylacetyl chloride
2-Phenyl-2-chloroacetyl chloride
Identifiers:
SMILES:
O=C(Cl)C(Cl)c1ccccc1
InChI:
InChI=1S/C8H6Cl2O/c9-7(8(10)11)6-4-2-1-3-5-6/h1-5,7H
Key Properties
Boiling Point
118 °C @ Press: 24 Torr
CAS Common Chemistry
Melting Point
285 °C
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 | 189.04 g/mol | CAS Common Chemistry |
| 189.04100000000003 g/mol | RDKit | |
| 187.979570172 g/mol | RDKit | |
| Boiling Point | 118 °C @ Press: 24 Torr | CAS Common Chemistry |
| Canonical SMILES | O=C(Cl)C(Cl)C=1C=CC=CC1 | CAS Common Chemistry |
| InChI | InChI=1S/C8H6Cl2O/c9-7(8(10)11)6-4-2-1-3-5-6/h1-5,7H | CAS Common Chemistry |
| InChI Key | InChIKey=FGEAOSXMQZWHIQ-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 285 °C | CAS Common Chemistry |
| Name | α-Chlorobenzeneacetyl chloride | CAS Common Chemistry |
| Heavy Atom Count | 11 | 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 | 2.7319000000000004 | RDKit |
| Molar Refractivity | 45.89600000000002 | RDKit |
