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Molecule
2-Bromo-6-Fluorophenol
CAS: 2040-89-3 · C6H4BrFO
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 2040-89-3
- Molecular Formula
- C6H4BrFO
- Molecular Mass
- 191.00 g/mol
Identifiers
CAS Registry Number
2040-89-3
SMILES
Oc1c(F)cccc1Br
InChI Key
DNFDDDWPODPCHU-UHFFFAOYSA-N
InChI
InChI=1S/C6H4BrFO/c7-4-2-1-3-5(8)6(4)9/h1-3,9H
Names and Synonyms
- 2-Bromo-6-Fluorophenol Synonym
- Phenol, 2-bromo-6-fluoro- Synonym
- 2-Bromo-6-fluorophenol Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 191.00 g/mol | CAS Common Chemistry |
| 190.99899999999997 g/mol | RDKit | |
| 190.999 g/mol | RDKit | |
| Canonical SMILES | FC1=CC=CC(Br)=C1O | CAS Common Chemistry |
| InChI | InChI=1S/C6H4BrFO/c7-4-2-1-3-5(8)6(4)9/h1-3,9H | CAS Common Chemistry |
| InChI Key | InChIKey=DNFDDDWPODPCHU-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 50 °C | CAS Common Chemistry |
| Name | 2-Bromo-6-fluorophenol | CAS Common Chemistry |
| Heavy Atom Count | 9 | RDKit |
| Hydrogen Bond Acceptors | 1 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 0 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 20.23 Ų | RDKit |
| LogP | 2.2938 | RDKit |
| Molar Refractivity | 35.76480000000001 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.0 | RDKit |
| Exact Mass | 189.942955068 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
9
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3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
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140
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 = 191.00 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C6H4BrFO.
