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Molecule
2-Chloro-1-[4-(1,1-Dimethylethyl)Phenyl]Ethanone
CAS: 21886-62-4 · C12H15ClO
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 21886-62-4
- Molecular Formula
- C12H15ClO
- Molecular Mass
- 210.70 g/mol
Identifiers
CAS Registry Number
21886-62-4
SMILES
CC(C)(C)c1ccc(C(=O)CCl)cc1
InChI Key
LTHPBRNHHJIQME-UHFFFAOYSA-N
InChI
InChI=1S/C12H15ClO/c1-12(2,3)10-6-4-9(5-7-10)11(14)8-13/h4-7H,8H2,1-3H3
Names and Synonyms
- 2-Chloro-1-[4-(1,1-Dimethylethyl)Phenyl]Ethanone Synonym
- Ethanone, 2-chloro-1-[4-(1,1-dimethylethyl)phenyl]- Synonym
- Acetophenone, 4′-tert-butyl-2-chloro- Synonym
- 2-Chloro-1-[4-(1,1-dimethylethyl)phenyl]ethanone Synonym
- 2-Chloro-4′-tert-butylacetophenone Synonym
- 4-tert-Butylphenacyl chloride Synonym
- NSC 23491 Synonym
- 1-(4-tert-Butylphenyl)-2-chloroethanone Synonym
- 1-(4-tert-Butylphenyl)-2-chloroethan-1-one Synonym
- 2-Chloro-1-(4-tert-butylphenyl)ethanone Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 210.70 g/mol | CAS Common Chemistry |
| 210.70399999999998 g/mol | RDKit | |
| 210.704 g/mol | RDKit | |
| 210.701 g/mol | chempirical lib | |
| 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 |
| 3.4056 | RDKit | |
| 3.59 | chempirical lib | |
| Molar Refractivity | 60.19250000000004 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.4167 | RDKit |
| 0.42 | chempirical lib | |
| Exact Mass | 210.08114278 g/mol | RDKit |
| Boiling Point | 142-146 °C @ 1 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 |
|---|
200 ppm
180
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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 = 210.70 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C12H15ClO.
