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Α-Ethylbenzeneacetyl Chloride
CAS: 36854-57-6 | C10H11ClO
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
36854-57-6
Molecular Formula:
C10H11ClO
Molecular Mass:
182.65 g/mol
Names and Synonyms:
Α-Ethylbenzeneacetyl Chloride
Benzeneacetyl chloride, α-ethyl-
Butyryl chloride, 2-phenyl-
α-Ethylbenzeneacetyl chloride
α-Phenylbutyryl chloride
2-Phenylbutyryl chloride
(±)-α-Phenylbutyryl chloride
(±)-2-Phenylbutyric chloride
2-Phenylbutanoyl chloride
NSC 86133
Identifiers:
SMILES:
CCC(C(=O)Cl)c1ccccc1
InChI:
InChI=1S/C10H11ClO/c1-2-9(10(11)12)8-6-4-3-5-7-8/h3-7,9H,2H2,1H3
Key Properties
Boiling Point
122-125 °C @ Press: 20 Torr
CAS Common Chemistry
Melting Point
178-180 °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 | 182.65 g/mol | CAS Common Chemistry |
| 182.65000000000003 g/mol | RDKit | |
| 182.049842652 g/mol | RDKit | |
| Boiling Point | 122-125 °C @ Press: 20 Torr | CAS Common Chemistry |
| 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 |
| Molar Refractivity | 50.33400000000003 | RDKit |
