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2-Chloro-1-[4-(1,1-Dimethylethyl)Phenyl]Ethanone
CAS: 21886-62-4 | C12H15ClO
2D Structure
3D Structure
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Basic Information
CAS Registry Number:
21886-62-4
Molecular Formula:
C12H15ClO
Molecular Mass:
210.70 g/mol
Names and Synonyms:
2-Chloro-1-[4-(1,1-Dimethylethyl)Phenyl]Ethanone
Ethanone, 2-chloro-1-[4-(1,1-dimethylethyl)phenyl]-
Acetophenone, 4′-tert-butyl-2-chloro-
2-Chloro-1-[4-(1,1-dimethylethyl)phenyl]ethanone
2-Chloro-4′-tert-butylacetophenone
4-tert-Butylphenacyl chloride
NSC 23491
1-(4-tert-Butylphenyl)-2-chloroethanone
1-(4-tert-Butylphenyl)-2-chloroethan-1-one
2-Chloro-1-(4-tert-butylphenyl)ethanone
Identifiers:
SMILES:
CC(C)(C)c1ccc(C(=O)CCl)cc1
InChI:
InChI=1S/C12H15ClO/c1-12(2,3)10-6-4-9(5-7-10)11(14)8-13/h4-7H,8H2,1-3H3
Key Properties
Boiling Point
142-146 °C @ Press: 1 Torr
CAS Common Chemistry
Spectral Data
NMR, IR, and Mass spectral data
1H NMR
13C NMR
Predicting NMR spectra...
10 ppm
9
8
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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 |
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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 | 210.70 g/mol | CAS Common Chemistry |
| 210.70399999999998 g/mol | RDKit | |
| 210.08114278 g/mol | RDKit | |
| Boiling Point | 142-146 °C @ Press: 1 Torr | CAS Common Chemistry |
| Canonical SMILES | O=C(C1=CC=C(C=C1)C(C)(C)C)CCl | CAS Common Chemistry |
| InChI | InChI=1S/C12H15ClO/c1-12(2,3)10-6-4-9(5-7-10)11(14)8-13/h4-7H,8H2,1-3H3 | CAS Common Chemistry |
| InChI Key | InChIKey=LTHPBRNHHJIQME-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 2-Chloro-1-[4-(1,1-dimethylethyl)phenyl]ethanone | CAS Common Chemistry |
| Heavy Atom Count | 14 | 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 | 3.4056000000000024 | RDKit |
| Molar Refractivity | 60.19250000000004 | RDKit |
