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Molecule
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
Identifiers
CAS Registry Number
133024-33-6
SMILES
Fc1ccc([C@]2(CCl)O[C@H]2c2ccccc2Cl)cc1
InChI Key
GWTYLEOASXQERM-PTTDRDKLNA-N
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
Names and Synonyms
- Rel-(2R,3R)-2-(Chloromethyl)-3-(2-Chlorophenyl)-2-(4-Fluorophenyl)Oxirane Synonym
- Oxirane, 2-(chloromethyl)-3-(2-chlorophenyl)-2-(4-fluorophenyl)-, (2R,3R)-rel- Synonym
- Oxirane, 2-(chloromethyl)-3-(2-chlorophenyl)-2-(4-fluorophenyl)-, cis- Synonym
- rel-(2R,3R)-2-(Chloromethyl)-3-(2-chlorophenyl)-2-(4-fluorophenyl)oxirane Synonym
- cis-3-(Chloromethyl)-2-(2-chlorophenyl)-3-(4-fluorophenyl)oxirane Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 297.16 g/mol | CAS Common Chemistry |
| 297.15600000000006 g/mol | RDKit | |
| 297.156 g/mol | RDKit | |
| 297.15 g/mol | chempirical lib | |
| 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 |
| 4.6847 | RDKit | |
| 4.35 | chempirical lib | |
| Molar Refractivity | 74.07600000000004 cm³/mol | RDKit |
| Ring Count | 3 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.2 | RDKit |
| Exact Mass | 296.01709855200005 g/mol | RDKit |
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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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.
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MW = 297.16 g/mol. Edit any field — others recompute live.
