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1-Bromo-3,5-Difluorobenzene
CAS: 461-96-1 | C6H3BrF2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
461-96-1
Molecular Formula:
C6H3BrF2
Molecular Mass:
192.99 g/mol
Names and Synonyms:
1-Bromo-3,5-Difluorobenzene
Benzene, 1-bromo-3,5-difluoro-
1-Bromo-3,5-difluorobenzene
3,5-Difluorobromobenzene
3,5-Difluoro-1-bromobenzene
5-Bromo-1,3-difluorobenzene
3,5-Difluorophenyl bromide
1,3-Difluoro-5-bromobenzene
Identifiers:
SMILES:
Fc1cc(F)cc(Br)c1
InChI:
InChI=1S/C6H3BrF2/c7-4-1-5(8)3-6(9)2-4/h1-3H
Key Properties
Boiling Point
140 °C
CAS Common Chemistry
Density
1.68 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 | 192.99 g/mol | CAS Common Chemistry |
| 191.938618636 g/mol | RDKit | |
| Density | 1.68 g/cm³ | CAS Common Chemistry |
| 1.676 g/cm3 @ Temp: 23 °C | CAS Common Chemistry | |
| Boiling Point | 140 °C | CAS Common Chemistry |
| Canonical SMILES | FC=1C=C(F)C=C(Br)C1 | CAS Common Chemistry |
| InChI | InChI=1S/C6H3BrF2/c7-4-1-5(8)3-6(9)2-4/h1-3H | CAS Common Chemistry |
| InChI Key | InChIKey=JHLKSIOJYMGSMB-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 1-Bromo-3,5-difluorobenzene | CAS Common Chemistry |
| Heavy Atom Count | 9 | 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 | 2.7273000000000005 | RDKit |
| Molar Refractivity | 34.058 | RDKit |
