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Molecule
2-Bromo-4-Fluorophenol
CAS: 496-69-5 · C6H4BrFO
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 496-69-5
- Molecular Formula
- C6H4BrFO
- Molecular Mass
- 191.00 g/mol
Identifiers
CAS Registry Number
496-69-5
SMILES
Oc1ccc(F)cc1Br
InChI Key
MEYRABVEYCFHHB-UHFFFAOYSA-N
InChI
InChI=1S/C6H4BrFO/c7-5-3-4(8)1-2-6(5)9/h1-3,9H
Names and Synonyms
- 2-Bromo-4-Fluorophenol Systematic Name
- Phenol, 2-bromo-4-fluoro- Synonym
- 2-Bromo-4-fluorophenol Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 191.00 g/mol | CAS Common Chemistry |
| 190.999 g/mol | RDKit | |
| Canonical SMILES | FC1=CC=C(O)C(Br)=C1 | CAS Common Chemistry |
| InChI | InChI=1S/C6H4BrFO/c7-5-3-4(8)1-2-6(5)9/h1-3,9H | CAS Common Chemistry |
| InChI Key | InChIKey=MEYRABVEYCFHHB-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 43 °C | CAS Common Chemistry |
| Name | 2-Bromo-4-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 |
| Boiling Point | 89 °C @ 1 Torr | CAS Common Chemistry |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
9
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2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
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140
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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.
