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1-Bromo-2,4,5-Trifluorobenzene
CAS: 327-52-6 | C6H2BrF3
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
327-52-6
Molecular Formula:
C6H2BrF3
Molecular Mass:
210.98 g/mol
Names and Synonyms:
1-Bromo-2,4,5-Trifluorobenzene
Benzene, 1-bromo-2,4,5-trifluoro-
1-Bromo-2,4,5-trifluorobenzene
2-Bromo-1,4,5-trifluorobenzene
2,4,5-Trifluorophenyl bromide
2,4,5-Trifluorobromobenzene
Identifiers:
SMILES:
Fc1cc(F)c(Br)cc1F
InChI:
InChI=1S/C6H2BrF3/c7-3-1-5(9)6(10)2-4(3)8/h1-2H
Key Properties
Boiling Point
144 °C
CAS Common Chemistry
Melting Point
-19 °C (approx)
CAS Common Chemistry
Density
1.80 g/cm³
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 | 210.98 g/mol | CAS Common Chemistry |
| 209.929196824 g/mol | RDKit | |
| Density | 1.80 g/cm³ | CAS Common Chemistry |
| 1.8022 g/cm3 @ Temp: 20 °C | CAS Common Chemistry | |
| Boiling Point | 144 °C | CAS Common Chemistry |
| Canonical SMILES | FC=1C=C(F)C(Br)=CC1F | CAS Common Chemistry |
| InChI | InChI=1S/C6H2BrF3/c7-3-1-5(9)6(10)2-4(3)8/h1-2H | CAS Common Chemistry |
| InChI Key | InChIKey=DVTULTINXNWGJY-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | -19 °C (approx) | CAS Common Chemistry |
| Name | 1-Bromo-2,4,5-trifluorobenzene | 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 | 2.8664000000000005 | RDKit |
| Molar Refractivity | 34.016000000000005 | RDKit |
