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Molecule
3-Ethynyl-2,4-Difluoro-1,5-Dimethoxybenzene
CAS: 1453211-49-8 · C10H8F2O2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 1453211-49-8
- Molecular Formula
- C10H8F2O2
- Molecular Mass
- 198.17 g/mol
Identifiers
CAS Registry Number
1453211-49-8
SMILES
C#Cc1c(F)c(OC)cc(OC)c1F
InChI Key
MYFVIVQTNOMFSA-UHFFFAOYSA-N
InChI
InChI=1S/C10H8F2O2/c1-4-6-9(11)7(13-2)5-8(14-3)10(6)12/h1,5H,2-3H3
Names and Synonyms
- 3-Ethynyl-2,4-Difluoro-1,5-Dimethoxybenzene Synonym
- Benzene, 3-ethynyl-2,4-difluoro-1,5-dimethoxy- Synonym
- 3-Ethynyl-2,4-difluoro-1,5-dimethoxybenzene Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 198.17 g/mol | CAS Common Chemistry |
| 198.16799999999995 g/mol | RDKit | |
| 198.168 g/mol | RDKit | |
| Canonical SMILES | FC1=C(OC)C=C(OC)C(F)=C1C#C | CAS Common Chemistry |
| InChI | InChI=1S/C10H8F2O2/c1-4-6-9(11)7(13-2)5-8(14-3)10(6)12/h1,5H,2-3H3 | CAS Common Chemistry |
| InChI Key | InChIKey=MYFVIVQTNOMFSA-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 3-Ethynyl-2,4-difluoro-1,5-dimethoxybenzene | CAS Common Chemistry |
| Heavy Atom Count | 14 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 2 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 18.46 Ų | RDKit |
| LogP | 1.9633 | RDKit |
| Molar Refractivity | 47.39700000000001 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.2 | RDKit |
| Exact Mass | 198.049235936 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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8
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5
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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 = 198.17 g/mol. Edit any field — others recompute live.
