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Rel-(2R,3R)-2-(Chloromethyl)-3-(2-Chlorophenyl)-2-(4-Fluorophenyl)Oxirane
CAS: 133024-33-6 | C15H11Cl2FO
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
133024-33-6
Molecular Formula:
C15H11Cl2FO
Molecular Mass:
297.16 g/mol
Names and Synonyms:
Rel-(2R,3R)-2-(Chloromethyl)-3-(2-Chlorophenyl)-2-(4-Fluorophenyl)Oxirane
Oxirane, 2-(chloromethyl)-3-(2-chlorophenyl)-2-(4-fluorophenyl)-, (2R,3R)-rel-
Oxirane, 2-(chloromethyl)-3-(2-chlorophenyl)-2-(4-fluorophenyl)-, cis-
rel-(2R,3R)-2-(Chloromethyl)-3-(2-chlorophenyl)-2-(4-fluorophenyl)oxirane
cis-3-(Chloromethyl)-2-(2-chlorophenyl)-3-(4-fluorophenyl)oxirane
Identifiers:
SMILES:
Fc1ccc([C@]2(CCl)O[C@H]2c2ccccc2Cl)cc1
InChI:
InChI=1/C15H11Cl2FO/c16-9-15(10-5-7-11(18)8-6-10)14(19-15)12-3-1-2-4-13(12)17/h1-8,14H,9H2/t14-,15-/s2
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 | 297.16 g/mol | CAS Common Chemistry |
| 297.15600000000006 g/mol | RDKit | |
| 296.01709855200005 g/mol | RDKit | |
| Canonical SMILES | FC1=CC=C(C=C1)C2(OC2C=3C=CC=CC3Cl)CCl | CAS Common Chemistry |
| InChI | InChI=1/C15H11Cl2FO/c16-9-15(10-5-7-11(18)8-6-10)14(19-15)12-3-1-2-4-13(12)17/h1-8,14H,9H2/t14-,15-/s2 | CAS Common Chemistry |
| InChI Key | InChIKey=GWTYLEOASXQERM-PTTDRDKLNA-N | CAS Common Chemistry |
| Name | rel-(2R,3R)-2-(Chloromethyl)-3-(2-chlorophenyl)-2-(4-fluorophenyl)oxirane | CAS Common Chemistry |
| Heavy Atom Count | 19 | RDKit |
| Hydrogen Bond Acceptors | 1 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 3 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 12.53 Ų | RDKit |
| LogP | 4.684700000000002 | RDKit |
| Molar Refractivity | 74.07600000000004 | RDKit |
