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Molecule
1,3-Difluoro-2-Methoxybenzene
CAS: 437-82-1 · C7H6F2O
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 437-82-1
- Molecular Formula
- C7H6F2O
- Molecular Mass
- 144.12 g/mol
Identifiers
CAS Registry Number
437-82-1
SMILES
COc1c(F)cccc1F
InChI Key
IOBWAHRFIPQEQL-UHFFFAOYSA-N
InChI
InChI=1S/C7H6F2O/c1-10-7-5(8)3-2-4-6(7)9/h2-4H,1H3
Names and Synonyms
- 1,3-Difluoro-2-Methoxybenzene Synonym
- Benzene, 1,3-difluoro-2-methoxy- Synonym
- Anisole, 2,6-difluoro- Synonym
- 1,3-Difluoro-2-methoxybenzene Synonym
- 2,6-Difluoroanisole Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 144.12 g/mol | CAS Common Chemistry |
| 144.11999999999998 g/mol | RDKit | |
| Canonical SMILES | FC1=CC=CC(F)=C1OC | CAS Common Chemistry |
| InChI | InChI=1S/C7H6F2O/c1-10-7-5(8)3-2-4-6(7)9/h2-4H,1H3 | CAS Common Chemistry |
| InChI Key | InChIKey=IOBWAHRFIPQEQL-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 1,3-Difluoro-2-methoxybenzene | CAS Common Chemistry |
| Heavy Atom Count | 10 | RDKit |
| Hydrogen Bond Acceptors | 1 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 1 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 9.23 Ų | RDKit |
| LogP | 1.9734 | RDKit |
| 1.95 | chempirical lib | |
| Molar Refractivity | 32.91 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.1429 | RDKit |
| 0.14 | chempirical lib | |
| Exact Mass | 144.038671252 g/mol | RDKit |
| Boiling Point | 62 °C @ 40 Torr | CAS Common Chemistry |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
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120
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40
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 = 144.12 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C7H6F2O.
