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Molecule
1,2-Difluoro-3-Methoxybenzene
CAS: 134364-69-5 · C7H6F2O
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 134364-69-5
- Molecular Formula
- C7H6F2O
- Molecular Mass
- 144.12 g/mol
Identifiers
CAS Registry Number
134364-69-5
SMILES
COc1cccc(F)c1F
InChI Key
RDOGTTNFVLSBKG-UHFFFAOYSA-N
InChI
InChI=1S/C7H6F2O/c1-10-6-4-2-3-5(8)7(6)9/h2-4H,1H3
Names and Synonyms
- 1,2-Difluoro-3-Methoxybenzene Synonym
- Benzene, 1,2-difluoro-3-methoxy- Synonym
- 1,2-Difluoro-3-methoxybenzene Synonym
- 2,3-Difluoroanisole Synonym
- 2,3-Difluorophenyl methyl ether 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(OC)=C1F | CAS Common Chemistry |
| InChI | InChI=1S/C7H6F2O/c1-10-6-4-2-3-5(8)7(6)9/h2-4H,1H3 | CAS Common Chemistry |
| InChI Key | InChIKey=RDOGTTNFVLSBKG-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 1,2-Difluoro-3-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 | 1.9733999999999998 | RDKit |
| 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 |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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| Shift (ppm) | Multiplicity | Integration | Assignment |
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200 ppm
180
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| 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.
