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Molecule
Α-Chlorobenzeneacetyl Chloride
CAS: 2912-62-1 · C8H6Cl2O
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 2912-62-1
- Molecular Formula
- C8H6Cl2O
- Molecular Mass
- 189.04 g/mol
Identifiers
CAS Registry Number
2912-62-1
SMILES
O=C(Cl)C(Cl)c1ccccc1
InChI Key
FGEAOSXMQZWHIQ-UHFFFAOYSA-N
InChI
InChI=1S/C8H6Cl2O/c9-7(8(10)11)6-4-2-1-3-5-6/h1-5,7H
Names and Synonyms
- Α-Chlorobenzeneacetyl Chloride Common Name
- Benzeneacetyl chloride, α-chloro- Synonym
- Acetyl chloride, chlorophenyl- Synonym
- α-Chlorobenzeneacetyl chloride Synonym
- 2-Chloro-2-phenylacetyl chloride Synonym
- Chlorophenylacetyl chloride Synonym
- α-Chlorophenylacetyl chloride Synonym
- α-Chloro-α-phenylacetyl chloride Synonym
- Phenyl(chloro)acetyl chloride Synonym
- (±)-2-Chloro-2-phenylacetyl chloride Synonym
- 2-Phenyl-2-chloroacetyl chloride Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 189.04 g/mol | CAS Common Chemistry |
| 189.04100000000003 g/mol | RDKit | |
| 189.041 g/mol | RDKit | |
| 189.035 g/mol | chempirical lib | |
| 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 |
| 2.7319 | RDKit | |
| 2.59 | chempirical lib | |
| Molar Refractivity | 45.89600000000002 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.125 | RDKit |
| 0.12 | chempirical lib | |
| Exact Mass | 187.979570172 g/mol | RDKit |
| Boiling Point | 118 °C @ 24 Torr | CAS Common Chemistry |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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200 ppm
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| Shift (ppm) | DEPT | Assignment |
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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 = 189.04 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C8H6Cl2O.
