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Molecule
5,7-Difluoro-2,3-Dihydrobenzofuran
CAS: 175203-20-0 · C8H6F2O
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 175203-20-0
- Molecular Formula
- C8H6F2O
- Molecular Mass
- 156.13 g/mol
Identifiers
CAS Registry Number
175203-20-0
SMILES
Fc1cc(F)c2c(c1)CCO2
InChI Key
UTACBIJGRPIWCG-UHFFFAOYSA-N
InChI
InChI=1S/C8H6F2O/c9-6-3-5-1-2-11-8(5)7(10)4-6/h3-4H,1-2H2
Names and Synonyms
- 5,7-Difluoro-2,3-Dihydrobenzofuran Systematic Name
- Benzofuran, 5,7-difluoro-2,3-dihydro- Synonym
- 5,7-Difluoro-2,3-dihydrobenzofuran 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 | FC=1C=C(F)C=2OCCC2C1 | CAS Common Chemistry |
| InChI | InChI=1S/C8H6F2O/c9-6-3-5-1-2-11-8(5)7(10)4-6/h3-4H,1-2H2 | CAS Common Chemistry |
| InChI Key | InChIKey=UTACBIJGRPIWCG-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 5,7-Difluoro-2,3-dihydrobenzofuran | CAS Common Chemistry |
| Heavy Atom Count | 11 | RDKit |
| Hydrogen Bond Acceptors | 1 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 0 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 9.23 Ų | RDKit |
| LogP | 1.8996999999999997 | RDKit |
| 1.8997 | RDKit | |
| Molar Refractivity | 35.557 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
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.
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.
