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Molecule
2-[2-(4-Chlorophenyl)Ethyl]-2-(1,1-Dimethylethyl)Oxirane
CAS: 80443-63-6 · C14H19ClO
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 80443-63-6
- Molecular Formula
- C14H19ClO
- Molecular Mass
- 238.76 g/mol
Identifiers
CAS Registry Number
80443-63-6
SMILES
CC(C)(C)C1(CCc2ccc(Cl)cc2)CO1
InChI Key
QLCGXXYDHCTVKP-UHFFFAOYSA-N
InChI
InChI=1S/C14H19ClO/c1-13(2,3)14(10-16-14)9-8-11-4-6-12(15)7-5-11/h4-7H,8-10H2,1-3H3
Names and Synonyms
- 2-[2-(4-Chlorophenyl)Ethyl]-2-(1,1-Dimethylethyl)Oxirane Synonym
- Oxirane, 2-[2-(4-chlorophenyl)ethyl]-2-(1,1-dimethylethyl)- Synonym
- 2-[2-(4-Chlorophenyl)ethyl]-2-(1,1-dimethylethyl)oxirane Synonym
- 2-tert-Butyl-2-[2-(4-chlorophenyl)ethyl]oxirane Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 238.76 g/mol | CAS Common Chemistry |
| 238.75799999999998 g/mol | RDKit | |
| 238.758 g/mol | RDKit | |
| 238.755 g/mol | chempirical lib | |
| Canonical SMILES | ClC1=CC=C(C=C1)CCC2(OC2)C(C)(C)C | CAS Common Chemistry |
| InChI | InChI=1S/C14H19ClO/c1-13(2,3)14(10-16-14)9-8-11-4-6-12(15)7-5-11/h4-7H,8-10H2,1-3H3 | CAS Common Chemistry |
| InChI Key | InChIKey=QLCGXXYDHCTVKP-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 2-[2-(4-Chlorophenyl)ethyl]-2-(1,1-dimethylethyl)oxirane | CAS Common Chemistry |
| Heavy Atom Count | 16 | RDKit |
| Hydrogen Bond Acceptors | 1 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 3 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 12.53 Ų | RDKit |
| LogP | 4.087700000000003 | RDKit |
| 4.0877 | RDKit | |
| 4.42 | chempirical lib | |
| Molar Refractivity | 67.91100000000004 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.5714 | RDKit |
| 0.57 | chempirical lib | |
| Exact Mass | 238.112442908 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
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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.
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MW = 238.76 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C14H19ClO.
