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Molecule
(2S)-2-(3,4-Difluorophenyl)Oxirane
CAS: 1006376-63-1 · C8H6F2O
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 1006376-63-1
- Molecular Formula
- C8H6F2O
- Molecular Mass
- 156.13 g/mol
Identifiers
CAS Registry Number
1006376-63-1
SMILES
Fc1ccc([C@H]2CO2)cc1F
InChI Key
UNJRFWWCCAHSRB-MRVPVSSYSA-N
InChI
InChI=1S/C8H6F2O/c9-6-2-1-5(3-7(6)10)8-4-11-8/h1-3,8H,4H2/t8-/m1/s1
Names and Synonyms
- (2S)-2-(3,4-Difluorophenyl)Oxirane Synonym
- Oxirane, 2-(3,4-difluorophenyl)-, (2S)- Synonym
- (2S)-2-(3,4-Difluorophenyl)oxirane Synonym
- (S)-2-(3,4-Difluorophenyl)oxirane Synonym
- (S)-2-(3,4-Difluorophenyl)ethylene oxide Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 156.13 g/mol | CAS Common Chemistry |
| 156.13099999999997 g/mol | RDKit | |
| 156.131 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 |
| 2.0361 | RDKit | |
| 2.09 | chempirical lib | |
| Molar Refractivity | 35.051 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.25 | RDKit |
| Exact Mass | 156.038671252 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
9
8
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3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
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140
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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.
External Resources
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MW = 156.13 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C8H6F2O.
