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4-Bromo-2-Fluoro-6-Nitrophenol
CAS: 320-76-3 | C6H3BrFNO3
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 320-76-3
- Molecular Formula
- C6H3BrFNO3
- Molecular Mass
- 236.00 g/mol
Identifiers
CAS Registry Number
320-76-3
SMILES
O=[N+]([O-])c1cc(Br)cc(F)c1O
InChI Key
ACQVEWFMUBXEMR-UHFFFAOYSA-N
InChI
InChI=1S/C6H3BrFNO3/c7-3-1-4(8)6(10)5(2-3)9(11)12/h1-2,10H
Names and Synonyms
- 4-Bromo-2-Fluoro-6-Nitrophenol Systematic Name
- Phenol, 4-bromo-2-fluoro-6-nitro- Synonym
- 4-Bromo-2-fluoro-6-nitrophenol Synonym
- 2-Fluoro-4-bromo-6-nitrophenol Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 236.00 g/mol | CAS Common Chemistry |
| 235.99599999999998 g/mol | RDKit | |
| 235.996 g/mol | RDKit | |
| Canonical SMILES | O=N(=O)C1=CC(Br)=CC(F)=C1O | CAS Common Chemistry |
| InChI | InChI=1S/C6H3BrFNO3/c7-3-1-4(8)6(10)5(2-3)9(11)12/h1-2,10H | CAS Common Chemistry |
| InChI Key | InChIKey=ACQVEWFMUBXEMR-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 62 °C | CAS Common Chemistry |
| Name | 4-Bromo-2-fluoro-6-nitrophenol | CAS Common Chemistry |
| Heavy Atom Count | 12 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 1 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 63.370000000000005 Ų | RDKit |
| 63.37 Ų | RDKit | |
| 58.53 Ų | chempirical lib | |
| LogP | 2.2020000000000004 | RDKit |
| 2.202 | RDKit | |
| Molar Refractivity | 42.419200000000004 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.0 | RDKit |
| Exact Mass | 234.928033276 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
9
8
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6
5
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3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
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200 ppm
180
160
140
120
100
80
60
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.
