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4-Bromo-2-Fluoroanisole
CAS: 2357-52-0 | C7H6BrFO
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
2357-52-0
Molecular Formula:
C7H6BrFO
Molecular Mass:
205.03 g/mol
Names and Synonyms:
4-Bromo-2-Fluoroanisole
Benzene, 4-bromo-2-fluoro-1-methoxy-
Anisole, 4-bromo-2-fluoro-
4-Bromo-2-fluoro-1-methoxybenzene
4-Bromo-2-fluoroanisole
2-Fluoro-4-bromoanisole
3-Fluoro-4-methoxybromobenzene
1-Bromo-3-fluoro-4-methoxybenzene
NSC 10329
4-Bromo-2-fluoro-1-(methyloxy)benzene
4-Methoxy-3-fluoro-1-bromobenzene
2-Fluoro-4-Bromo Anisol
Identifiers:
SMILES:
COc1ccc(Br)cc1F
InChI:
InChI=1S/C7H6BrFO/c1-10-7-3-2-5(8)4-6(7)9/h2-4H,1H3
Key Properties
Boiling Point
96-96.5 °C
CAS Common Chemistry
Melting Point
16 °C
CAS Common Chemistry
Spectral Data
NMR, IR, and Mass spectral data
1H NMR
13C NMR
Predicting NMR spectra...
10 ppm
9
8
7
6
5
4
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.
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 205.03 g/mol | CAS Common Chemistry |
| 205.02599999999998 g/mol | RDKit | |
| 203.958605132 g/mol | RDKit | |
| Boiling Point | 96-96.5 °C | CAS Common Chemistry |
| Canonical SMILES | FC1=CC(Br)=CC=C1OC | CAS Common Chemistry |
| InChI | InChI=1S/C7H6BrFO/c1-10-7-3-2-5(8)4-6(7)9/h2-4H,1H3 | CAS Common Chemistry |
| InChI Key | InChIKey=DWNXGZBXFDNKOR-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 16 °C | CAS Common Chemistry |
| Name | 4-Bromo-2-fluoroanisole | CAS Common Chemistry |
| Heavy Atom Count | 10 | RDKit |
| Hydrogen Bond Acceptors | 1 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 1 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 9.23 Ų | RDKit |
| LogP | 2.596800000000001 | RDKit |
| Molar Refractivity | 40.65200000000001 | RDKit |
