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2-[2-(4-Chlorophenyl)Ethyl]-2-(1,1-Dimethylethyl)Oxirane
CAS: 80443-63-6 | C14H19ClO
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
80443-63-6
Molecular Formula:
C14H19ClO
Molecular Mass:
238.76 g/mol
Names and Synonyms:
2-[2-(4-Chlorophenyl)Ethyl]-2-(1,1-Dimethylethyl)Oxirane
Oxirane, 2-[2-(4-chlorophenyl)ethyl]-2-(1,1-dimethylethyl)-
2-[2-(4-Chlorophenyl)ethyl]-2-(1,1-dimethylethyl)oxirane
2-tert-Butyl-2-[2-(4-chlorophenyl)ethyl]oxirane
Identifiers:
SMILES:
CC(C)(C)C1(CCc2ccc(Cl)cc2)CO1
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
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 | 238.76 g/mol | CAS Common Chemistry |
| 238.75799999999998 g/mol | RDKit | |
| 238.112442908 g/mol | RDKit | |
| 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 |
| Molar Refractivity | 67.91100000000004 | RDKit |
