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Molecule
1-Bromo-4-(1,1,2,2-Tetrafluoroethoxy)Benzene
CAS: 68834-05-9 · C8H5BrF4O
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 68834-05-9
- Molecular Formula
- C8H5BrF4O
- Molecular Mass
- 273.02 g/mol
Identifiers
CAS Registry Number
68834-05-9
SMILES
FC(F)C(F)(F)Oc1ccc(Br)cc1
InChI Key
VKJYIOCMIHTAET-UHFFFAOYSA-N
InChI
InChI=1S/C8H5BrF4O/c9-5-1-3-6(4-2-5)14-8(12,13)7(10)11/h1-4,7H
Names and Synonyms
- 1-Bromo-4-(1,1,2,2-Tetrafluoroethoxy)Benzene Systematic Name
- Benzene, 1-bromo-4-(1,1,2,2-tetrafluoroethoxy)- Synonym
- 1-Bromo-4-(1,1,2,2-tetrafluoroethoxy)benzene Synonym
- 4-(1,1,2,2-Tetrafluoroethoxy)bromobenzene Synonym
- 4-Bromo(1,1,2,2-tetrafluoroethoxy)benzene Synonym
- 4-(1,1,2,2-Tetrafluoroethoxy)phenyl bromide Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 273.02 g/mol | CAS Common Chemistry |
| 273.023 g/mol | RDKit | |
| Canonical SMILES | FC(F)C(F)(F)OC1=CC=C(Br)C=C1 | CAS Common Chemistry |
| InChI | InChI=1S/C8H5BrF4O/c9-5-1-3-6(4-2-5)14-8(12,13)7(10)11/h1-4,7H | CAS Common Chemistry |
| InChI Key | InChIKey=VKJYIOCMIHTAET-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 1-Bromo-4-(1,1,2,2-tetrafluoroethoxy)benzene | CAS Common Chemistry |
| Heavy Atom Count | 14 | RDKit |
| Hydrogen Bond Acceptors | 1 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 3 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 9.23 Ų | RDKit |
| LogP | 3.6858000000000013 | RDKit |
| 3.6858 | RDKit | |
| 3.67 | chempirical lib | |
| Molar Refractivity | 45.72100000000002 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.25 | RDKit |
| Exact Mass | 271.94598976000003 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
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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.
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MW = 273.02 g/mol. Edit any field — others recompute live.
