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2-Bromo-5-Fluoro-1,3-Dimethylbenzene
CAS: 14659-58-6 | C8H8BrF
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
14659-58-6
Molecular Formula:
C8H8BrF
Molecular Mass:
203.05 g/mol
Names and Synonyms:
2-Bromo-5-Fluoro-1,3-Dimethylbenzene
Benzene, 2-bromo-5-fluoro-1,3-dimethyl-
m-Xylene, 2-bromo-5-fluoro-
2-Bromo-5-fluoro-1,3-dimethylbenzene
4-Fluoro-2,6-dimethylbromobenzene
4-Bromo-1-fluoro-3,5-dimethylbenzene
Identifiers:
SMILES:
Cc1cc(F)cc(C)c1Br
InChI:
InChI=1S/C8H8BrF/c1-5-3-7(10)4-6(2)8(5)9/h3-4H,1-2H3
Key Properties
Boiling Point
45-47 °C @ Press: 5 Torr
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 | 203.05 g/mol | CAS Common Chemistry |
| 203.05399999999997 g/mol | RDKit | |
| 201.979340576 g/mol | RDKit | |
| Boiling Point | 45-47 °C @ Press: 5 Torr | CAS Common Chemistry |
| Canonical SMILES | FC=1C=C(C(Br)=C(C1)C)C | CAS Common Chemistry |
| InChI | InChI=1S/C8H8BrF/c1-5-3-7(10)4-6(2)8(5)9/h3-4H,1-2H3 | CAS Common Chemistry |
| InChI Key | InChIKey=SIZYXYRNXJSAON-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 2-Bromo-5-fluoro-1,3-dimethylbenzene | CAS Common Chemistry |
| Heavy Atom Count | 10 | RDKit |
| Hydrogen Bond Acceptors | 0 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 0 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 0.0 Ų | RDKit |
| LogP | 3.205040000000001 | RDKit |
| Molar Refractivity | 43.57400000000001 | RDKit |
