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(2S)-2-(3,4-Difluorophenyl)Oxirane
CAS: 1006376-63-1 | C8H6F2O
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
1006376-63-1
Molecular Formula:
C8H6F2O
Molecular Mass:
156.13 g/mol
Names and Synonyms:
(2S)-2-(3,4-Difluorophenyl)Oxirane
Oxirane, 2-(3,4-difluorophenyl)-, (2S)-
(2S)-2-(3,4-Difluorophenyl)oxirane
(S)-2-(3,4-Difluorophenyl)oxirane
(S)-2-(3,4-Difluorophenyl)ethylene oxide
Identifiers:
SMILES:
Fc1ccc([C@H]2CO2)cc1F
InChI:
InChI=1S/C8H6F2O/c9-6-2-1-5(3-7(6)10)8-4-11-8/h1-3,8H,4H2/t8-/m1/s1
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 | 156.13 g/mol | CAS Common Chemistry |
| 156.13099999999997 g/mol | RDKit | |
| 156.038671252 g/mol | RDKit | |
| Canonical SMILES | FC1=CC=C(C=C1F)C2OC2 | CAS Common Chemistry |
| InChI | InChI=1S/C8H6F2O/c9-6-2-1-5(3-7(6)10)8-4-11-8/h1-3,8H,4H2/t8-/m1/s1 | CAS Common Chemistry |
| InChI Key | InChIKey=UNJRFWWCCAHSRB-MRVPVSSYSA-N | CAS Common Chemistry |
| Name | (2S)-2-(3,4-Difluorophenyl)oxirane | CAS Common Chemistry |
| Heavy Atom Count | 11 | RDKit |
| Hydrogen Bond Acceptors | 1 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 1 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 12.53 Ų | RDKit |
| LogP | 2.0361000000000002 | RDKit |
| Molar Refractivity | 35.051 | RDKit |
