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Molecule
Α-Ethylbenzeneacetyl Chloride
CAS: 36854-57-6 · C10H11ClO
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 36854-57-6
- Molecular Formula
- C10H11ClO
- Molecular Mass
- 182.65 g/mol
Identifiers
CAS Registry Number
36854-57-6
SMILES
CCC(C(=O)Cl)c1ccccc1
InChI Key
QGXMHCMPIAYMGT-UHFFFAOYSA-N
InChI
InChI=1S/C10H11ClO/c1-2-9(10(11)12)8-6-4-3-5-7-8/h3-7,9H,2H2,1H3
Names and Synonyms
- Α-Ethylbenzeneacetyl Chloride Common Name
- Benzeneacetyl chloride, α-ethyl- Synonym
- Butyryl chloride, 2-phenyl- Synonym
- α-Ethylbenzeneacetyl chloride Synonym
- α-Phenylbutyryl chloride Synonym
- 2-Phenylbutyryl chloride Synonym
- (±)-α-Phenylbutyryl chloride Synonym
- (±)-2-Phenylbutyric chloride Synonym
- 2-Phenylbutanoyl chloride Synonym
- NSC 86133 Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 182.65 g/mol | CAS Common Chemistry |
| 182.65000000000003 g/mol | RDKit | |
| 182.647 g/mol | chempirical lib | |
| Canonical SMILES | O=C(Cl)C(C=1C=CC=CC1)CC | CAS Common Chemistry |
| InChI | InChI=1S/C10H11ClO/c1-2-9(10(11)12)8-6-4-3-5-7-8/h3-7,9H,2H2,1H3 | CAS Common Chemistry |
| InChI Key | InChIKey=QGXMHCMPIAYMGT-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 178-180 °C | CAS Common Chemistry |
| Name | α-Ethylbenzeneacetyl chloride | CAS Common Chemistry |
| Heavy Atom Count | 12 | RDKit |
| Hydrogen Bond Acceptors | 1 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 3 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 17.07 Ų | RDKit |
| LogP | 2.9456000000000016 | RDKit |
| 2.9456 | RDKit | |
| 2.81 | chempirical lib | |
| Molar Refractivity | 50.33400000000003 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.3 | RDKit |
| Exact Mass | 182.049842652 g/mol | RDKit |
| Boiling Point | 122-125 °C @ 20 Torr | CAS Common Chemistry |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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1
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| Shift (ppm) | Multiplicity | Integration | Assignment |
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200 ppm
180
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20
0 ppm
| 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 = 182.65 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C10H11ClO.
